format: text

text:
# Analyzing Intrinsic Superconducting Gap by Means of Measurement of Bi2Sr2CaCu2O8+x superconductors∗∗∗

\[

## Abstract

For the mechanism of high-$`T_c`$ superconductivity in inhomogeneous Bi2Sr2CaCu2O8+x superconductors, we demonstrate the intrinsic superconducting gap, $`\mathrm{}_i`$, and pairing symmetry by using a developed $`\mathrm{}=\mathrm{}_i/\rho `$, where $`\mathrm{}`$ is the observed energy gap and 0$`<\rho `$1 is band filling. When $`\rho `$=1, $`\mathrm{}=\mathrm{}_i10`$ meV, measured at a node, is intrinsic. When 0$`<\rho <`$1, $`\mathrm{}`$ implies an averaging of $`\mathrm{}_i`$ over the measurement region, which is an effect of the measurement. From spectra of the density of states (DOS), $`b=2\mathrm{}_i/k_BT_c`$ is less than 4 when $`\rho `$=1 and the DOS indicates $`s`$-wave symmetry. The superconducting gap anisotropy is attributed to the inhomogeneity of the metal phase and the insulating $`d`$-wave phase in the measurement region.

\]

To clarify the mechanism of high-$`T_c`$ superconductivity, it is essential to know the intrinsic superconducting energy gap and the intrinsic density of states (DOS). High-$`T_c`$ superconductors are intrinsically spatially inhomogeneous; this is attributed to metal-insulator instability in which a half-filled metal lies in an unstable position at the local charge-density-wave potential.1) The instability implies that the probability of one electron occupying a cubic unit is less than one. This indicates that a metallic system is separated into metal and insulator phases composed of cubic units with and without an electron, respectively, because the electron is not divided. Pan $`etal.^{2)}`$ and Wang $`etal.^{3)}`$ have suggested as an alternative explanation that nonlinear screening of the ionic potential leads to strong inhomogeneous redistribution of the local hole density. The inhomogeneity was proven experimentally by scanning tunneling microscopy (STM).2),4),5),6) Both the local DOS and the energy gap are correlated spatially and vary on the surprisingly short length scale of about $`14\AA `$.2),3) The transitions from superconducting state to a low-temperature pseudogap state are spatially continuous and occur on a very local scale of 1-3 nm. The smallest characteristic size of superconducting islands is about 3 nm in diameter.4),5),6)

In the inhomogeneous superconductors, which are a mixture of an insulating phase and a metal phase (superconducting phase at low temperatures), the metallic (or insulating) characteristics are measured by the average of the two phases, (Fig. 1). The measured data are always composed of the effects of two phases, consequently, the intrinsic characteristics in the respective phases cannot be measured exactly. Therefore, since the discovery of high-$`T_c`$ superconductors, problems such as the pseudogap, the intrinsic superconducting energy gap, the intrinsic DOS, and pairing symmetry remain unsolved although numerous experimental data and theories have been obtained and developed.

In this paper, we analyze the intrinsic superconducting gap and pairing symmetry by evaluating the local carrier density (or band filling), with spectra measured by STM and angle-resolved photoemission spectroscopy (ARPES) for Bi2Sr2CaCu2O8+x(Bi-2212) superconductors. STM and ARPES are very powerful tools for determining the most homogeneous spatial regions in a crystal and for observing the intrinsic effect, respectively.

The well-known BCS DOS of $`\mathrm{𝐸𝑞}`$. (2), which is applied to a homogeneous superconductor and defined at 0 K, cannot be applied to experimental data measured in an inhomogeneous superconductor (Fig. 1), which does not define k-space; therefore the DOS must be converted into that of a homogeneous superconductor. Here, the metal phase on homogeneous superconductors implies that there is no charge difference between nearest neighbor sites, for example, when there is one electron per atom in the electronic structure. When the carriers in the metal phase in the inhomogeneous superconductor are averaged over all atomic (or lattices) sites in the measurement region, it is possible to change the inhomogeneous superconductor into a homogeneous one with a carrier of an effective charge.7),8) The effective charge of the carrier is given as a fractional charge, $`e^{}=\rho e`$, where 0$`<\rho (=n/l)`$1 is band filling, $`n`$ is the number of carriers in the metal phase (region B in Fig. 1) and $`l`$ is the number of lattices.7),8) The number of bound charges, $`n_b=ln`$, is bound in the insulating phase with a pseudogap (region A in Fig. 1); the total charges are conserved even in the inhomogeneous superconductor. The effective charge is justified only by means of measurement, that is, when not measured, the effective charge becomes the elementary true charge in the metal phase.

In the tunneling conductance ($`\frac{dI}{dV}`$), the observed energy gap, $`\mathrm{}`$, is given by

$`\mathrm{}=eV_{bias}=\mathrm{}_i/\rho ,`$ (1)
by substituting $`e`$ with $`e^{}`$. $`\mathrm{}`$ increases as $`\rho `$ decreases and is an average value of the intrinsic energy gap, $`\mathrm{}_i`$, over a measured region. $`\mathrm{}_i`$ is attributed to pairing of two electrons of true charge when $`\rho `$=1, is constant irrespective of the extent of $`\rho `$, and is determined by the minimum bias voltage. Moreover, we apply $`\mathrm{𝐸𝑞}`$. (1) to the tunneling spectra and the photoemission spectra.

The BCS DOS, tunneling conductance in the inhomogeneous superconductor, is given by

$`N_s(E)/N_n`$ $`=`$ $`Re\left({\displaystyle \frac{E}{\sqrt{E^2\mathrm{}^2}}}\right),`$ (2)
$`=`$ $`Re\left({\displaystyle \frac{E}{\sqrt{E^2(\mathrm{}_i/\rho )^2}}}\right),`$ (3)
where $`\mathrm{}_i`$ is $`\mathrm{}_s`$ in a $`s`$-wave superconductor, $`\mathrm{}_s`$cos(2$`\varphi `$) in a $`d`$-wave superconductor, and $`E`$ is an applied bias voltage. Considering the broadening effect, $`E`$ is substituted with $`E=Ei\mathrm{\Gamma }`$ where $`\mathrm{\Gamma }`$ is the broadening parameter.9) Equation (3) is valid in $`|E|\mathrm{}`$ in the $`s`$-symmetry case and is averaged by phase angle $`\varphi `$ in the $`d`$-symmetry case. Equation (3) has a coherence peak at the energy gap which increases with decreasing $`\rho `$, (Fig. 2); thus, the unsolved problem10)-12) in the tunneling conductance, is explained. It was experimentally demonstrated that analogous to Bi-2212, the energy gap in Bi-2201 monotonically increases with a decreasing hole concentration.13) Equation (3) and the coherence peak energy when $`\rho `$=1 are regarded as the intrinsic DOS and $`\mathrm{}_i`$, respectively. Equation (3) and the peak energy when $`0<\rho <1`$ imply an averaging of the intrinsic DOS and $`\mathrm{}_i`$ over the measurement region, which is the effect of the measurement.

Pan $`etal.^{2)}`$ measured the well-shaped tunneling conductance curve 5 with a clear coherence peak at $`\mathrm{}`$25 meV, using STM, as shown in Fig. 3 (c) of their paper. On the basis of their analysis, curve 5, which is observed at a larger $`\rho `$ value than other curve numbers, resembled the spectra behavior of an oxygen over-doped Bi-2212 crystal. This implies that the intrinsic DOS curve is similar to the curve measured in over-doped crystals. Similar analyses were presented by several other groups as well.4)-6) Hasegawa $`etal.^{14)}`$ and Kitazawa $`etal.^{15)}`$ observed tunneling conductances for single crystals of Bi-2212 with $`\mathrm{𝑎𝑡𝑜𝑚𝑖𝑐}\mathrm{𝑟𝑒𝑠𝑜𝑙𝑢𝑡𝑖𝑜𝑛}`$ which can be regarded as $`\rho `$1, using STM. The conductances revealed clear coherence peaks at about $`\mathrm{}`$22 meV14) and at about $`\mathrm{}`$17 meV as shown in Fig. 6 of Kitazawa $`etal.`$’s paper15), with flat bottom regions around $`V_{bias}`$=0. The broadening parameter $`\mathrm{\Gamma }`$ is less than 1$`\%`$. They suggested that the observation is favored by the $`s`$-wave pairing mechanism. Moreover, analysis results for YBCO were the same as those for Bi-2212.14) Using intrinsic tunneling spectroscopy for high-quality Bi-2212 crystals and films, the energy gaps were measured as $`2\mathrm{}25`$ meV by Lee and Iguchi16) and as an inter-branch value, 2$`\mathrm{}`$25 meV, from I-V curves by Doh $`etal.^{17)}`$.

On the other hand, the photoemission spectra imply the same DOS as the tunneling conductance. The measured spectra have a much larger insulating effect than spectra measured by STM because the size of the X-ray beam cannot be reduced to less than 30 $`\AA `$. However, angle-resolved PES gives information on DOS at a node and a non-node.

Although the gap anisotropy has been suggested as evidence of $`d`$-wave symmetry,18) on the contrary it indicates, according to $`\mathrm{𝐸𝑞}`$. (1), that $`\rho _{\mathrm{\Gamma }Y}`$ for the small gap at a node $`\mathrm{\Gamma }Y`$ is larger than $`\rho _{\overline{M}}`$ for the large gap at $`\overline{M}`$ of ($`\pi `$,0). The large $`\rho _{\mathrm{\Gamma }Y}(=\rho _{\overline{M}}+\frac{n_b}{l}1)`$ is because bound charges, $`n_b`$, become carriers when the hump structure in the spectra disappears at the node $`\mathrm{\Gamma }Y`$; transition from insulator (region A in Fig. 1) with the pseudogap to metal occurs. Figure 1 of Shen $`etal.`$’s paper18) showed the absence of the hump at the node, which indicates that the pseudogap has $`d`$-wave symmetry. The gap anisotropy is the effect of measurement and the gap anisotropy of $`\mathrm{}_i`$ cannot be measured for inhomogeneous superconductors. A clear coherence peak at the node with $`\rho `$1 was observed with a small gap, $`\mathrm{}`$10 meV,19)-21) and the small gap is much closer to $`\mathrm{}_i`$ than the large gap at $`\overline{M}`$; $`\mathrm{}_i10`$ meV. Note that the energy gap observed by STM is larger than the small gap observed at the node by PES, because the averaged STM gap over the Fermi surface is an average of the small gap at a node and the large gap at a non-node. The observed dip-hump structure in the tunneling spectra13) comes from the non-node $`\overline{M}`$. Furthermore, when the hump structure disappears at nodes and non-nodes, the gaps become isotropic due to the same $`\rho `$. The isotropic gaps in the structures without humps were experimentally observed, although the observation depended on the properties of the cleaned sample surface22); the metal phase with $`\rho `$ = 1 at the sample surface is unstable because of the metal-insulator instability1). Electronic Raman scattering also showed the isotropic gaps measured in an overdoped Bi-2212 crystal.23) The isotropic gap is evidence of $`s`$-wave symmetry.

The strong spin-fermion model24) for a homogeneous $`d`$-wave superconductor of $`\rho =1`$ proposed both the dip-hump structure and the broad coherence peak. However, according to the model, although the coherence peak and the dip-hump structure should disappear at the same time at the node $`\mathrm{\Gamma }Y`$, only the dip-hump structure disappeared18), while the coherence peak remained19)-21). This indicates that the model does not explain the experimental data.

The paramagnetic Meissner effect of the Josephson-$`\pi `$ junction,25) suggested as evidence of $`d`$-wave symmetry, was revealed to be the effect of a trapped flux.26)

Wollman and co-workers27),28) observed the integer flux (1$`\mathrm{\Phi }_0`$) and a Fraunhofer modulation pattern as evidence of $`s`$-wave symmetry and the half flux ($`\frac{1}{2}\mathrm{\Phi }_0`$)and a dip modulation pattern at zero field as evidence of the Josephson-$`\pi `$ junction of $`d`$-wave symmetry, simultaneously, using a corner SQUID for YBCO single crystals. Current in the corner SQUID passes through a (110) plane showing $`d`$-wave characteristics while cornering. Evidence of $`d`$-wave symmetry came from the $`d`$-wave insulating phase (region A in Fig. 1) when compared with the result of the angle-resolved PES as mentioned previously, although Wollman and co-workers indicated that experiments were performed with crystals with a single phase of $`\rho `$=1.

The zero-bias conductance peak (ZBCP) as evidence of $`d`$-wave symmetry, theoretically suggested by Kashiwaya et al.29) and Tanaka and Kashiwaya30), was observed in a thin film and an under-doped crystal by tunneling experiments.31)-33) They assumed that the crystals used had a single phase with $`\rho `$=1. However, this author insists that the ZBCP came from the $`d`$-wave insulating phase for the inhomogeneous superconductors, because Kohen $`etal.^{34)}`$ could not observe the ZBCP on overdoped  oriented Y0.8Ca0.2Ba2Cu3O7-δ films34) by planar tunneling or point contact measurements; overdoped crystals have only slight or no $`d`$-wave insulating phase35). In addition, Ekino $`etal.^{36)}`$ indicated that the ZBCP observed with break-junction tunneling is attributed to the interface of the break junction.

In conclusion, only in the metal phase (superconducting phase at low temperatures) of region B in Fig. 1 (a), $`b=2\mathrm{}_i/k_BT_{c,max}`$ is applied, where $`T_{c,max}`$ is the intrinsic critical temperature of the maximum measured value. Here, note that $`T_c`$ in region B has the maximum value irrespective of the extent of the metal phase with $`\rho `$=1 because of the largest DOS7),8). When $`T_{c,max}`$93 K observed at an optimal doping and $`\mathrm{}_i`$10 meV observed at the node are used, the coupling constant, $`b`$, is less than 4.0. The intrinsic DOS showed $`s`$-wave symmetry. Thus, high-$`T_c`$ superconductivity can be explained within the context of the BCS theory.

We acknowledge W. Sacks, S. H. Pan, K. Lee, and Y.-J. Doh for communications. We thank N. Miyakawa, W.-J. Kim, T. Nishio, and K.-Y. Kang for their valuable comments.


text:
# Spectral Behavior of Solar Oscillations Modulated by Magnetic Variation

## 1 Introduction

Helioseismology is a study of the solar oscillations sounding the internal structure of the Sun (e.g., Deubner & Gough 1984). Frequencies of the solar $`p`$-modes provide the most fundamental and important information on the Sun in that one may infer the solar internal structure and rotation from the observed frequencies (Gough 1984; Christensen-Dalsgaard et al. 1985). To obtain accurate frequencies, it is conventional to take a Fourier power spectrum of time series data obtained from velocity/luminosity variation observations and to measure the frequencies of the peaks in the spectrum by fitting a symmetric Lorentz profile to the observed power spectrum, assuming that those frequencies are constant over the time interval encompassed by the spectrum. This method also yields estimates of the line width and amplitude of the solar oscillations, which include clues of their damping and excitation mechanisms.

The observed power spectrum of the solar oscillations is, however, far from an ensemble of smooth curves. Gaps in the time series, such as, due to the diurnal rotation of the Earth, produce deleterious sidelobes in the power spectrum. The noisy power spectrum requires elaborate data reduction techniques to compensate to some extent for effects of gaps in the data (Brown & Christensen-Dalsgaard 1990; Lazrek & Hill 1993; Chang & Gough 1995; Fossat et al. 1999; Fierry Fraillon & Appourchaux 2001). Even if continuous data sets without gaps exist, there is still an uncertainty in determining mode parameters due to the stochastic nature of the excitation process of the solar oscillations (Goldreich & Keeley 1977; Goldreich & Kumar 1988). Woodard (1984) showed empirically that for the case of a harmonic oscillator excited by random noise the power spectrum will be distributed as the $`\chi ^2`$ distribution with two degrees of freedom (for rigorous discussion see Gabriel 1994). That is, the standard deviation of the power at a certain frequency is equal to the mean power at that frequency. What it implies is that even if the length of an uninterrupted data set becomes extended the observed power spectrum may not converge to a smooth curve. Instead the observed power spectrum is likely to be more spiky while the resolution is improved. Alternatively, one may attempt to measure the mode parameters by dividing the whole data set into several shorter data sets and averaging obtained spectra before the fit, since the statistics may become more nearly Gaussian (e.g., Sorensen 1988).

Unfortunately, however, this could not be a solution in analyzing the real solar power spectrum. The solar structure undergoes a slow change, causing variation in the frequency. The average of power spectra is simply an average of spectra at different epochs with different frequencies. Therefore, strictly speaking, the obtained frequency from the averaged power spectrum is an average of varied frequencies, and the measured line width is likely to be over-estimated due to such a frequency variation. Woodard & Noyes (1985) first reported a significant decrease in frequency using solar intensity data from ACRIM (Active Cavity Radiometer Irradiance Monitor), which were obtained from 1980 (near solar maximum) to 1984 (near solar minimum). Since then the correlation between the frequency shift and the solar cycle is firmly established (Libbrecht& Woodard 1990; Woodard et al. 1991; Bachmann & Brown 1993; Elsworth et al. 1994; Régulo et al. 1994; Chaplin et al. 1998; Bhatnagar, Jain, & Tripathy 1999; Howe, Komm, & Hill 1999; Jain, Tripathy, & Bhatnagar 2000; Chaplin et al. 2001). Careful interpretation of frequency dependence on the variation conclusively suggests that the frequency variation is mainly due to the perturbation of the sound speed near the solar surface (Goldreich et al. 1991; Balmforth, Gough, & Merryfield 1996; Dziembowski, Goode, & Schou 2001).

In this paper, we demonstrate that the variation of the solar magnetic field strength which leads to the frequency modulations of the solar acoustic modes may cause extra noisy peaks in the observed power spectrum in addition to the effects of stochastic excitation and a line to broaden. A general introduction of the frequency modulation can be found in radio communication engineering (e.g., Panter 1965). In helioseismology context the solar magnetic field variation and $`g`$-modes were considered as an agent of the frequency modulation (Kennedy, Jefferies, & Hill 1993; Chang 1996; Lou 2001). Previous studies have been concentrated on effects due to the existence of $`g`$-modes or issues on a time series analysis. We here consider effects of the solar magnetic field variation on the spectral behavior of the power spectrum using a model and also show that the effect of the frequency modulation due to the solar magnetic field variation depends on the solar cycle, as expected in the observed correlation between the frequency shift and the solar cycle. The paper begins with a description of the frequency modulation and presents results of our simulations in Sect. 2. We discuss the effects of the solar magnetic variation on the observed spectrum and conclude in Sect. 3.

## 2 Frequency-Modulated Solar Acoustic Modes

As Lou (2001) adopted, one may derive the solar $`p`$-mode frequency shift due to the solar magnetic modulation in terms of the variational principle formalism (Chandrasekhar 1964). The instantaneous angular frequency $`\omega (t)`$ of a particular $`p`$-mode modulated by the solar magnetic field variation can be given as $`\omega (t)=\omega _0+ϵf(t)`$, where $`\omega _0`$ is the unmodulated angular frequency111an angular frequency $`\omega _0`$ is 2 $`\pi `$ times a cyclic frequency $`\nu _0`$, $`ϵ`$ is the strength of the deviation which is assumed to be related to mode properties, such as, inertia, and $`f(t)`$ is a function which is assumed to vary with the solar magnetic field strength. We note that $`ϵ`$ is so small that the modulus of $`\omega _0`$ is much greater than that of $`ϵf(t)`$, and $`f(t)`$ is a slowly varying function compared to the $`p`$-mode and same for all the solar $`p`$-modes since all the solar oscillations contributing to the signal are experiencing the same perturbation agent to the acoustic cavity. We used solar magnetic field data222 $`\mathrm{ftp}://\mathrm{argo}.\mathrm{tuc}.\mathrm{noao}.\mathrm{edu}/\mathrm{kpvt}/\mathrm{daily}/\mathrm{stats}/\mathrm{mag}.\mathrm{dat}`$ available at the National Solar Observatory at Kitt Peak to generate $`f(t)`$, converting the observed magnetic field strength to the frequency variation with the linear relation obtained by Woodard et al (1991). Though the apparent periodicity is most likely related to presence of active regions that corotate with the Sun, we presume that this feature simulate intrinsic periodic variations of solar magnetic field strengths that may lead to frequency modulations of solar p-modes. It should be pointed out, however, that one should employ a more detailed model for the distribution of magnetic field in the solar interior to estimate actual biases of frequency and line width determinations. The relation between the magnetic field strength and the frequency shift may not be an optimal function (Bhatnagar et al. 1999), but any subtle discrepancy should not be a serious problem in this demonstration. Since Woodard et al (1991) normalized the relation to $`l=0`$ mode of $`3`$ mHz, in our simulation $`ϵ`$ may vary a factor of two depending on $`\omega _0`$ we take. The strength of the deviation $`ϵ`$ is roughly an increasing function with the frequency. The simulated signal of the frequency-modulated $`p`$-mode can be written as

$$I_{\mathrm{FM}}(t)=A(t)\mathrm{cos}(\omega _0t+ϵ_0^tf(\tau )𝑑\tau +\psi _0),$$
(1)
where $`A(t)`$ is an amplitude which we consider to be determined such that the energy distribution follows the Boltzmann distribution, and $`\psi _0`$ is a phase when $`t=0`$. Without loss of generality the phase constant can arbitrarily be set equal to zero and $`A(t)`$ constant $`A_0`$.

Since an arbitrary continuous function $`f(t)`$ can be expressed in terms of harmonics, according to Fourier’s theorem, we begin with a single-tone sinusoid as an illustration, such that $`f(t)=\mathrm{cos}\omega _mt`$. Then the frequency-modulated function is given by

$$I_{\mathrm{FM}}(t)=A_0\mathrm{cos}(\omega _0t+\beta \mathrm{sin}\omega _mt),$$
(2)
where $`\beta `$ is $`ϵ/\omega _m`$ so that the maximum phase deviation is inversely proportional to the frequency of the modulating function. The representation for $`I_{\mathrm{FM}}(t)`$ can be expanded due to Jacobi’s expansion in a series of Bessel coefficients using the Fourier series expansion (Watson 1922). Using a property of Bessel functions we have

$$I_{\mathrm{FM}}(t)=A_0\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}J_n(\beta )\mathrm{cos}(\omega _0t+n\omega _mt),$$
(3)
where $`J_n(\beta )`$ is the Bessel function of the first kind with $`J_n(\beta )=(1)^nJ_n(\beta )`$. Thus we have a time function consisting of a main unmodulated function and an infinite number of sidebands, whose relative amplitudes are proportional to $`J_n(\beta )`$ spaced at frequencies $`\pm n\omega _m`$. As $`\beta \mathrm{}`$, the number of sidebands increases and the spectral components become more and more confined between $`\omega _0\pm ϵ`$. And the maximum height is also reduced because energy tends to be distributed among many small peaks. Note that $`\beta `$ is proportional to the sensitivity of the mode on the solar magnetic variation. In reality, the modulating function is multitones in nature. The signal suffers more interference, causing more sidebands. Obviously the power spectrum of a modulated function depends on a shape of the modulation function. For instance, in the case where the frequency modulation is a square wave function, when the amplitude of the square wave $`\omega `$ is much larger than the fundamental frequency of the square wave the power spectrum shows two distinctive peaks in the vicinity of $`\omega _0\pm \omega `$.

In Figures 1 and 2 we show the Fourier power spectra of simulated data generated by Equation (1). In our simulations we presume $`l=0`$ mode with its cyclic frequency 3574.7 $`\mu `$Hz and set $`ϵ=2`$ as the effect of the frequency-modulation should be more serious in higher frequency modes. The duration of the observation corresponds to 8 months. As mentioned earlier, we take the observed magnetic field strength and translate it into $`f(t)`$ according to the linear relation given by Woodard et al (1991). We show two specific cases of different epochs, that is, year 1991 (near solar maximum) and 1997 (near solar minimum) to demonstrate its dependence on the solar cycle. The observed magnetic field strengths we adopt have been shown in the lower panels separately in Figures 1 and 2. Besides the obvious frequency shifts, which can be defined such that $`T^1_0^T\omega (t)𝑑t\omega _0`$ where $`T`$ is the interval of observation, unexpected sidelobes appear (Figure 1). In the case of year 1991, the solar magnetic modulation is almost a single-tone sinusoid with $`\nu _m0.4\mu `$Hz, which is a similar value of the amplitude of $`ϵf(t)`$ in Equation (2). In other words, the peak phase deviation $`\beta `$ is $`1`$. This fact results in sidelobes located at $`0.4\mu `$Hz apart from the main peak. The effect of the frequency modulation is likely more conspicuous in the case of the solar maximum. It should be noted, as we mentioned above, that these specific sidelobes at $`0.4\mu `$Hz may not be manifest in the real solar power spectrum since the magnetic variation used here with periods of $`30`$ days results from the apparent periodicity due to the presence of active regions corotating with the Sun. In Figure 2, the only possibly detectable effect of the frequency modulation is a broadening of the main peak. In this particular case, the spectral line is more broadened by a factor of two than that in the case where there is no frequency-modulation. One important thing to bear in mind is, therefore, that according to the simulated power spectrum the spectral line width is likely to be overestimated in any case if the effect of the frequency modulation is ignored. Moreover, when the mode is frequency-modulated the height of the central peak is also likely reduced since the energy of the mode tends to be distributed among many small sidelobes as shown above. We note that a decrease in the strength of the modes from solar minimum to maximum is reported by the BiSON group, where the effect of the frequency modulation has been ignored in the analysis (Elsworth et al. 1993). The frequency modulation should be taken into account to make a solid conclusion on this matter. Otherwise, estimates of the life time and the strength of the solar oscillations seems likely to be biased.

## 3 Discussion and Conclusion

Magnetic activity changes the outer layers of the solar envelope, modifying the resonant properties of the $`p`$-mode cavity and modulating the oscillation frequencies. By simply measuring the positions of peaks in power spectra, one is restricted by the uncertainty in frequency determination due to the phase wandering induced by the changing cavity. We demonstrate that the frequency modulation by the solar magnetic field variation may affect estimates of the mode parameters, particularly during a period near the solar maximum. This effect should be seriously taken into consideration when the $`l0`$ $`p`$-mode multiplets are analyzed to measure the rotational splitting. As shown above the sidelobes due to the solar magnetic variation may be displaced next to the main peak at similar amounts of the rotationally splitting separation if the magnetic field varies with a roughly 30-day timescale. Although many attempts to correlate the solar rotation curve with the solar cycle have been made (Jiménez et al. 1994; Chaplin et al. 1996; Antia & Basu 2000), we suggest that conclusions of the dependence of the solar rotation curve on the solar cycle should be derived with due care since the mode estimatation could be biased due to the frequency modulation as well as the mode interference (Appourchaux et al. 2000). In addition to a bias in frequency estimates, the line width is also likely to be overestimated. In Figure 3, we show the power spectrum shown in Figure 1, in which all noisy structures further than $`\pm 0.2\mu `$Hz from the main peak are set to zero, in order to emphasize the line broadening and to suppress the possible rotational effect.

We conclude by pointing out that there was an attempt for developing a method to measure the frequency by fitting the temporal signal to a physical model deduced by the superposition of many modes, rather than using its power spectrum (Chang 1996; Chang & Gough 1995). This technique uses the fact that the unknown components to the wandering of amplitudes and phases of constituent oscillators arising from the temporal variation of the cavity in which they are confined are related to each other in a known way. Provided that a sophisticated algorithm is implemented to accommodate the stochastic force and the surface variation causing the phase modulation, such an idea may yield more accurate estimates of the frequency and the life time of the solar short period oscillations.

###### Acknowledgements.

We would like to thank Douglas Gough and Takashi Sekii for useful discussions while the idea is conceived, and the anonymous referee for critical comments which improve the original manuscript. NSO/Kitt Peak magnetic data used here are produced cooperatively by NSF/NOAO, NASA/GSFC and NOAA/SEL.


text:
# Coherent vs incoherent interlayer transport in layered metals

\[

## Abstract

The magnetic-field, temperature, and angular dependence of the interlayer magnetoresistance of two different quasi-two-dimensional (2D) organic superconductors is reported. For $`\kappa `$-(BEDT-TTF)2I3 we find a well-resolved peak in the angle-dependent magnetoresistance at $`\mathrm{\Theta }=90^{}`$ (field parallel to the layers). This clear-cut proof for the coherent nature of the interlayer transport is absent for $`\beta `$”-(BEDT-TTF)2SF5CH2CF2SO3. This and the non-metallic behavior of the magnetoresistance suggest an incoherent quasiparticle motion for the latter 2D metal.

\]

The usual fundamental concept describing the electronic transport in metallic crystals is based on the coherent motion of electrons in band or Bloch states. For a number of cases, however, the simple semiclassical Boltzmann transport theory fails and a more complex transport mechanism has to be invoked.  Renowned examples are, besides the cuprate superconductors, some quasi-one-dimensional (1D)  and quasi-two-dimensional (2D) organic metals  revealing non-Fermi-liquid properties. Certain signatures in their interlayer transport suggest an incoherent motion of the charge carriers between the layers. Incoherent interlayer transport is expected when the intralayer scattering rate $`\tau ^1`$ is much larger than the interlayer hopping integral $`t_c`$ ($`\mathrm{}/\tau t_c`$). In that case the interlayer conductivity is proportional to the tunneling rate between two adjacent layers and a Fermi surface is only defined within the layers.  Nevertheless, in case the intralayer momentum is conserved during the tunneling process certain metallic properties persist even without a 3D Fermi surface.

Some potential candidates which might fit into the above scenario are the 2D organic metals and superconductors of the type (BEDT-TTF)$`{}_{2}{}^{}X`$, where BEDT-TTF is bisethylenedithio-tetrathiafulvalene and $`X`$ stands for a monovalent anion. Although the observation of magnetic quantum oscillations provides definitive evidence for a well-developed 2D Fermi surface,  the interlayer transport in some of these 2D conductors might be incoherent. There exists no unequivocal proof for an incoherent transport mechanism as proposed in Ref. . There are, however, unambiguous tests for coherent interlayer transport: (i) beats in magnetic quantum oscillations, (ii) a peak in the angular-dependent magnetoresistance when the magnetic field is parallel to the layers, and (iii) a crossover from a linear to quadratic field dependence of the interlayer magnetoresistance.  These features, therefore, can experimentally be utilized to preclude incoherent interlayer transport. Further on, the quantitative analysis of the features (i) and (ii) can be used to “measure” the degree of two dimensionality, i.e., the value of $`t_c`$, in layered metals.

Indeed, in a number of 2D organic conductors the occurrence of feature (i) and/or (ii) proved the coherent nature of interlayer transport.  For the organic metals investigated here, $`\kappa `$-(BEDT-TTF)2I3 and $`\beta `$”-(BEDT-TTF)2SF5CH2CF2SO3, feature (i) is absent, i.e., no beats were detected in magnetic quantum oscillations down to very low fields,  which render them possible candidates for metals with incoherently coupled layers. Although some further aspects of their transport properties could not be explained by the usual Fermi-liquid theory,  results of the other tests (ii) and (iii) have not been reported so far. Here we show that a well-defined 3D Fermi surface exists in $`\kappa `$-(BEDT-TTF)2I3 whereas no indication for a coherent interlayer transport can be detected in $`\beta `$”-(BEDT-TTF)2SF5CH2CF2SO3. Indeed, for the latter material the experimental results clearly reflect properties which are not explicable by conventional Fermi-liquid theory.

Since both metals investigated here are superconductors with $`T_c=3.5`$ K \[$`\kappa `$-(BEDT-TTF)2I3\] and $`T_c=4.4`$ K \[$`\beta `$”-(BEDT-TTF)2SF5CH2CF2SO3\],  sufficiently large magnetic fields have to be applied to attain the normal state for all field orientations. The band-structure parameters of both metals have been measured comprehensively by use of de Haas–van Alphen (dHvA) and Shubnikov–de Haas (SdH) measurements.  The waveform and the field dependence of the magnetic quantum oscillations could not be described by 3D theories which proved both materials as highly 2D metals.  The in-plane Fermi surfaces have been mapped out in detail utilizing angular-dependent magnetoresistance oscillations (AMRO).  The origin of these oscillations were first explained by Yamaji  assuming a corrugated 3D Fermi-surface cylinder. If this corrugation ($`t_c`$) indeed exists and if it is large enough, beats of the magnetic quantum oscillations are expected. The absence of these beats sets an upper limit for $`t_c`$ (see below). However, since a 3D Fermi surface is not a necessary ingredient to explain AMRO,  the specification of a corrugation by $`t_c`$ might be meaningless; incoherent interlayer transport might be present instead.

The single crystals investigated in this study have been prepared electrochemically as described earlier.  Thin current leads (15 $`\mu `$m gold wire) were glued with graphite paste to the samples. The interplane resistance was measured by a four-point method with a current of a few $`\mu `$A either by use of a low-frequency ac-resistance bridge or a lock-in amplifier. The measurements were performed at the High Magnetic Field Laboratory in Tallahassee in a dilution refrigerator equipped with a superconducting 20 T magnet and in a 3He cryostat in fields up to 33 T. Thereby, the samples could be rotated in situ around one axis.

Figure 1 shows the angular dependence of the resistance of $`\kappa `$-(BEDT-TTF)2I3 measured at $`B=10`$ T and $`T=31`$ mK. The huge oscillations - $`R`$ changes by more than a factor of 10 - are found to be equidistant in $`\mathrm{tan}\mathrm{\Theta }`$, where $`\mathrm{\Theta }`$ is the angle between the applied magnetic field $`B`$ and the normal to the conducting plane. Similar AMRO data with smaller amplitude at $`T=1.6`$ K have been reported earlier.  The maxima of the oscillations are given by

$$\mathrm{tan}\mathrm{\Theta }=\frac{\pi (n\pm 1/4)}{k_B^{max}c^{}},$$
(1)
where $`n`$ counts the maxima, $`c^{}`$ is the spacing between adjacent layers, and $`k_B^{max}`$ is the maximum projection of the in-plane Fermi wave vector $`k_F(\phi )`$ onto the field-rotation plane. $`\phi `$ is an azimuthal angle. The minus (plus) sign corresponds to positive (negative) angles. This simplified formula is valid when no in-plane component of the hopping vector exists.  Here, the linear regression of the peak number $`n`$ vs $`\mathrm{tan}\mathrm{\Theta }`$ yields $`k_B^{max}=3.36(5)\times 10^9`$ m-1 with $`c^{}=1.64`$ nm for $`\kappa `$-(BEDT-TTF)2I3. This agrees with the result of Ref.  and fits the assumption of an almost circular in-plane Fermi surface with $`k_F=k_B^{max}=`$ const. In that case $`k_F`$ is given by $`k_F=(2eF/\mathrm{})^{1/2}=3.43\times 10^9`$ m-1, with the well-known dHvA frequency of the so-called $`\beta `$ orbit of $`F=3870`$ T.

As mentioned, the bare observation of an AMRO signal is no proof for a 3D Fermi surface. Indeed, for $`\kappa `$-(BEDT-TTF)2I3 no nodes in the dHvA and SdH signals are visible with oscillations of the $`\beta `$ orbit starting at about $`B_{min}=2.8`$ T.  This means that the maximum dHvA-frequency difference is $`\mathrm{\Delta }F=(3/4)B_{min}=2.1`$ T.  Consequently, the estimated corrugation amplitude should be less than $`t_c16\mu `$eV, since $`\mathrm{\Delta }F/F=4t_c/ϵ_F`$ with the Fermi energy $`ϵ_F=\mathrm{}^2k_F^2/2m^{}`$ and the effective mass $`m^{}`$ ($`=3.9m_e`$ for $`\kappa `$-(BEDT-TTF)2I3.) ) This maximum $`t_c`$ is indeed much smaller than $`\mathrm{}/\tau 0.14`$ meV estimated from a Dingle temperature of about 0.25 K corresponding to a scattering time $`\tau 4.9\times 10^{12}`$ s.  Therefore, according to the so-called Mott-Ioffe-Regel incoherent interlayer transport might be expected. However, looking carefully at the resistance data around 90 (Fig. 1) a small peak can be seen in $`R`$. This becomes much clearer in the inset of Fig. 1 where data taken with high angular resolution are shown for different magnetic fields at angles close to $`90^{}`$. As soon as the superconductivity is quenched completely, the peak at 90 evolves and becomes larger in amplitude at higher fields. This peak definitely proves that the interlayer transport in $`\kappa `$-(BEDT-TTF)2I3 is coherent. This and previous results  indicate that the $`\tau `$ obtained from a Dingle analysis seems to have no relation to the relevant scattering time in the Mott-Ioffe-Regel. Therefore, this Regel should only be used as an order-of-magnitude estimate for possible incoherent transport.

As observed previously for other 2D materials small local minima to the left and right of the $`90^{}`$ peak evolve.  The peak itself is very narrow with a full width between the minima of only about $`0.34^{}`$, independent of field strength. Although this is much narrower than reported for any other 2D metal so far, it is broader than expected from the maximum $`t_c`$ estimated above. Although there is a dispute on whether the physical origin of the $`90^{}`$ peak is due to self-crossing orbits  or due to small closed orbits,  there is no controversy that the peak occurs only for a 3D warped Fermi surface. Assuming a symmetric cylindrical Fermi-surface topology, Hanasaki et al. have derived a relation between the Fermi-surface parameters and the half width of the peak.  By use of their equation $`\mathrm{\Theta }_{peak/2}=t_cc^{}k_F/ϵ_F`$ with $`\mathrm{\Theta }_{peak/2}=0.17^{}`$ in our case, we obtain $`t_c61\mu `$eV which is about a factor of four larger than the maximum $`t_c`$ estimated from the absence of beating nodes. This difference cannot be explained by an azimuthal, i.e., $`\phi `$ dependence of $`t_c`$ as observed for Sr2RuO4.  Careful AMRO measurements of another $`\kappa `$-(BEDT-TTF)2I3 sample for different $`\phi `$ resulted – consistently within error bars – in $`\mathrm{\Theta }_{peak/2}=0.20(2)^{}`$ independent of azimuthal angle. Our results indicate that the theories need to be refined for a quantitatively better estimate of $`t_c`$.

A qualitatively different picture occurs for the 2D organic metal $`\beta ^{^{\prime \prime }}`$-(BEDT-TTF)2SF5CH2CF2SO3. From the absence of beating nodes in dHvA and SdH oscillations that start at about $`B_{min}=1.7`$ T with a frequency of $`F=199(1)`$ T and a cyclotron effective mass of $`m^{}=2.0(1)m_e`$,  we estimate a maximum $`t_c=18.5\mu `$eV. Previous AMRO measurements showed that the small Fermi surface – occupying only 5% of the in-plane Brillouin zone – consists of a strongly elongated ellipsoid with an axis ratio of about 1:9 ($`0.26\times 10^9`$ m$`{}_{}{}^{1}<k_F<2.4\times 10^9`$ m-1).  In this experiment the applied field of 10 T was not sufficient to suppress superconductivity at $`90^{}`$. At $`T=0.5`$ K, fields above about 15 T are necessary to reach the normal state. However, as Fig. 2 shows, even for fields up to 33 T no indication of a peak at $`90^{}`$ appears. With increasing field only AMRO peaks and SdH oscillations become dominant.  From a linear regression of the AMRO peak number vs $`\mathrm{tan}\mathrm{\Theta }`$ we obtain $`k_B^{max}1.1\times 10^9`$ m-1 with $`c^{}=1.74`$ nm.

The data shown in Fig. 2 were taken at fixed azimuthal angle $`\phi 80^{}`$, where $`\phi =0`$ corresponds to a field rotation through the $`k_a`$ axis.  Since $`t_c`$ may vary largely with $`\phi `$, additional AMRO data were collected at a number of different $`\phi `$. Figure 3 shows the resistance of a second sample for four different $`\phi `$ at $`T=1.3`$ K for $`B=23`$ T close to $`\mathrm{\Theta }=90^{}`$. For all investigated azimuthal angles $`\phi `$, all magnetic fields, and all samples never a peak at $`90^{}`$ occured. With an approximate angular resolution of $`0.01^{}`$ for the polar angle $`\mathrm{\Theta }`$ ($`R`$ was continuously monitored when the samples were rotated manually), $`t_c`$ must be smaller than about $`10^6`$ eV estimated conservatively by use of above formula for $`\mathrm{\Theta }_{peak/2}`$. This almost two orders of magnitude smaller $`t_c`$ than observed so far strongly suggests an incoherent interlayer-transport mechanism for $`\beta ^{^{\prime \prime }}`$-(BEDT-TTF)2SF5CH2CF2SO3.

As a final test for coherent transport \[see point (iii) above\], we measured carefully the field dependence of the interlayer resistance for fields aligned within the highly conducting planes. Perfect alignment of the samples was easily achieved in fields low enough to retain superconducting traces at $`\mathrm{\Theta }=90^{}`$. The resulting data (Fig. 4) show clearly that $`R`$ at $`\mathrm{\Theta }=90^{}`$ grows less than linear with $`B`$. For intentionally misaligned field orientations a somewhat steeper, but still less than linear field dependence is observed (see the examples at $`88^{}`$ and $`89^{}`$ in Fig. 4). Thus, there is definitely no indication for a crossover to quadratic behavior in $`B`$ as expected for coherent transport at large fields.  There is, however, a drawback regarding the relevance of this test: for $`\kappa `$-(BEDT-TTF)2I3, we find almost the same field dependence of $`R`$ at $`90^{}`$ \[inset (b) of Fig. 4\] although the peak at $`90^{}`$ proves coherent transport. Equally, for the layered metal Sr2RuO4 not a $`B^2`$ behavior but a superlinear $`B`$ dependence ($`B^{1.5}`$) was observed.  Although $`eB\tau /m^{}1`$ seems to be fulfilled, larger fields might be necessary to verify the $`B^2`$ behavior.  A double-logarithmic plot of $`R`$ vs $`B`$ \[inset (a) of Fig. 4\] reveals that in the present case $`R`$ grows approximately with $`B^{0.9}`$ at $`T=4.2`$ K. However, both in the linear as well as in the double-logarithmic plot clear curvatures of the data are apparent. Above about 20 T, $`R\mathrm{ln}B`$ fits the data reasonably well (not shown). However, higher fields are necessary to determine the limiting field dependence.

All the above-discussed results give no experimental evidence for coherent interlayer transport in the 2D organic metal $`\beta ^{^{\prime \prime }}`$-(BEDT-TTF)2SF5CH2CF2SO3. Along these lines, previous results corroborate the existence of only very weakly coupled perfectly two-dimensional metallic sheets with non-Boltzmann-like interlayer transport. Accordingly, the pronounced two dimensionality of the Fermi surface is evidenced by inverse-sawtooth-like dHvA oscillations which perfectly fit the theoretical prediction for a 2D metal with fixed chemical potential.  Further on, deviations from the conventional Bloch-Boltzmann transport theory were observed in the interlayer magnetoresistance for fields close to $`\mathrm{\Theta }=0`$.  A field-induced metal-insulator transition and a violation of Kohler’s rule was found.  All these peculiarities reflect that $`\beta ^{^{\prime \prime }}`$-(BEDT-TTF)2SF5CH2CF2SO3 is a highly unusual metal. On the one hand, the interlayer resistance at $`B=0`$ is metallic from lowest $`T`$ up to room temperature for all samples we investigated and a 2D in-plane Fermi surface can clearly be resolved. On the other hand, the electronic transport perpendicular to the layers is most probably incoherent and cannot be described by conventional theories.

In conclusion, we proved that the highly 2D organic metal $`\kappa `$-(BEDT-TTF)2I3 has a well-developed 3D Fermi surface and the electronic transport can be described by the coherent motion of electrons in Bloch states. The interlayer overlap integral $`t_c61\mu `$eV is only slightly smaller than the scattering rate $`\mathrm{}/\tau 0.14`$ meV setting this material just at the borderline to incoherent electronic transport. The latter seems to occur in the organic metal $`\beta ^{^{\prime \prime }}`$-(BEDT-TTF)2SF5CH2CF2SO3 for which $`t_c<1\mu `$eV and where all experimental tests to observe signatures for coherent interlayer transport failed.

We thank R. H. McKenzie for helpful comments and N. Tiedau for performing some supplementary transport measurements. Work at Karlsruhe was supported by the DFG. J.S.Q. was supported by Grant No. NSF-DMR-10427. We acknowledge the NSF, the state of Florida, and the U.S. Dept. of Energy for support of the National High Magnetic Field Laboratory. Work at Argonne National Laboratory was supported by the U.S. Dept. of Energy (W-31-109-ENG-38). Work at Portland State University was supported by NSF (Che-9904316) and the Petroleum Research Fund (ACS-PRF No. 34624-AC7).


text:
# XMM-Newton Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068

## 1. Introduction

In the unified picture of active galactic nuclei (AGN) (Miller & Antonucci 1983; Antonucci & Miller 1985; Antonucci 1993), the soft-X-ray spectra of Seyfert 2 galaxies are expected to be affected by emission and scattering from a medium strongly influenced by the nuclear continuum. However, soft X-rays can also be produced through mechanical heating, as in shocks driven by supernova explosions in nuclear star-forming regions, or shocks created in or by outflowing material. It is quite plausible that both effects are important, i.e., the spectra contain a combination of separate components of warm plasma whose emission is predominantly “radiation-driven” (dominated by photoionization and photoexcitation) and hot plasma whose emission is predominantly “collision-driven” (dominated by electron-impact ionizations and excitations at a temperature consistent with the observed line energies). Since the same ionic transitions are expected in both types of plasma, distinguishing between these different emission mechanisms with the limited CCD-type spectral resolution available on previous observatories has not been possible.

A recent, high-resolution Chandra HETGS spectrum of the Seyfert 2, Markarian 3, showed unambiguously that much of the soft-X-ray emission from that source is produced through radiative recombination in photoionized plasma Sako et al. 2000b . Several resonance transitions (1s$``$np), though, were stronger than expected for pure recombination. An additional, hot, collisionally-ionized component was suggested by this excess. However, the lack of accompanying strong Fe L-shell lines argued against that possibility, and was instead consistent with recombination in a photoionized plasma Kallman et al. (1996). Sako et al. (2000b) pointed out that the same nuclear continuum responsible for photoionizing the plasma may also photoexcite the ionic resonance transitions, producing line emission through radiative decay back to the ground state Krolik & Kriss (1995). Therefore, they asserted that the soft-X-ray emission from Markarian 3 could be explained in its entirety as reemission in warm plasma both photoionized and photoexcited by the inferred nuclear continuum. This model is consistent with reprocessed emission from the warm absorbing medium typically observed in Seyfert 1 galaxies, but now viewed from a different angle.

In this paper, we present the first high-resolution X-ray spectrum of the prototypical Seyfert 2 galaxy NGC 1068. NGC 1068 has a rich observational history, starting with its original, though less commonly used, designation as M77 Messier (1850). Various independent studies in the optical early on confirmed its “nebular”-type emission-line spectrum Fath (1909); Slipher (1917); Hubble (1926). It appeared as the first object in Seyfert’s historic list Seyfert (1943) and, more recently, provided the first convincing evidence for a unified model of AGN Antonucci & Miller (1985). Extensive studies at all wavelengths have upheld this model: broad optical emission lines in polarized light Antonucci & Miller (1985), the existence of highly collimated bipolar radio jets (Wilson & Ulvestad 1982; Wilson & Ulvestad 1983; Pedlar et al. 1989), biconical O III emission regions Ebstein et al. (1989), reflected X-ray emission of an obscured nucleus (Monier & Halpern 1987; Elvis & Lawrence 1988; Koyama et al. 1989), and a soft-X-ray component that lies significantly above the reflected continuum (Marshall et al. 1993; Ueno et al. 1994).

We show below — using a new, simple radiative transfer code — that the soft-X-ray spectrum of NGC 1068, obtained with the XMM-Newton Reflection Grating Spectrometer (RGS), can be explained in its entirety as emission from warm, irradiated plasma (as in Markarian 3), which reprocesses the nuclear continuum incident on it through recombination/radiative cascade following photoionization and radiative decay following photoexcitation.

The format of our paper is as follows. In §2 we begin with a discussion of the observations and data analysis. Detailed spectral analysis is presented in §3, followed by interpretation in terms of possible emission mechanisms in §4. In §5, we discuss a novel method for inferring geometrical/dynamical properties of the ionization cone from the observed relative amount of photoionization versus photoexcitation. We discuss the remarkably consistent fits we obtain using this method in §6. Finally, in §7, we discuss the implications of these fits, including the connection between the observed large-scale ionization cone and generic warm absorbers.

## 2. Observations and Data Reduction

NGC 1068 was observed with XMM-Newton for 110 ks starting at 5:48:05 UT on 2000 July 29. Data were taken simultaneously for the EPIC detectors MOS and PN, the optical monitor, and the RGS. All data were processed with the XMM-Newton Science Analysis Software, SAS 5.2, with the corresponding calibration files available for that version. We concentrate in this paper mainly on the data from the RGS, which was operated in its normal spectroscopy mode. However, in order to confirm the negligible effect of source size and position on the extracted RGS spectrum, we also present a cursory analysis of the PN image below.

The RGS covers the wavelength range of approximately 6 to 38 Å ($`E=0.35`$$`2.5`$ keV) with a resolution of 0.05 Å, and a peak effective area of about 140 cm2 at 15 Å. The SAS filters the observed RGS events in dispersion channel versus CCD-pulse-height space to separate the spectral orders. The background is estimated using events from a region spatially offset from the source. The wavelengths assigned to the dispersion channels are based on the pointing and geometry of the telescope with an overall accuracy of 8 mÅ (1-$`\sigma `$) across the total wavelength range, which is 120 km s-1 at 20 Å. Similarly, the estimated uncertainty in line broadening is 5 mÅ (1-$`\sigma `$), which is 75 km s-1 at 20 Å. Based on ground calibration, we expect the 1-$`\sigma `$ uncertainty in the effective area to be less than 10% above 9 Å and at most 20% for shorter wavelengths den Herder et al. (2001, 2002).

Independent, fluxed spectra from the RGS 1 (red) and RGS 2 (blue) instruments for all 110 ks of data for the $`m=1`$ order are presented in Fig. 1. The spectral discontinuities are due to chip gaps, bad pixels, and the previous in-flight loss of one CCD for RGS 2 ($`\lambda 20`$–24 Å). Overall, the fluxed spectra agree to $`10`$%.

## 3. Spectral Analysis

### 3.1. Line Emission

The soft-X-ray spectrum of NGC 1068 (Fig. 1) is dominated by line emission. Emission lines from H-like and He-like C, N, O, Ne, Mg, and Si are all clearly detected. Numerous Fe L-shell emission lines (Fe XVII to Fe XXIV) are present as well. Many higher-order resonance transitions (1s$``$np) in H-like and He-like ions labelled Ly$`\beta `$$`ϵ`$ and He$`\beta `$$`ϵ`$, respectively, are prominent, with evidence for strong emission from even higher order transitions as well. Several unidentified features located in the bottom panel of Fig. 1 (e.g., at 27.92, 30.4, 34.0–34.6, and 36.38 Å) are likely due to L-shell emission from mid-Z ions such as Si or S. A bright fluorescent line for Fe K is observed in the MOS/PN CCD-resolution data, but the RGS does not extend in wavelength down to Fe K. We report marginal detection of the fluorescent line of neutral Si in the RGS spectrum; there is no other evidence for any other significant fluorescent line emission. We see no significant continuum emission in the spectrum.

### 3.2. Line Table

By performing joint fits to the separate $`m=1`$ and $`m=2`$ orders within XSPEC Arnaud (1996), we have measured line fluxes, widths, and shifts for all relatively bright lines which have been unambiguously identified (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068). The measured fluxes take into account the Galactic column density of $`N_\mathrm{H}^{\mathrm{gal}}=3.5\times 10^{20}`$ cm-2 Dickey & Lockman (1990) using the neutral absorption model tbabs (Wilms, Allen, & McCray 2000) in XSPEC. Line shifts are measured with respect to the systemic redshift of NGC 1068 of $`z=0.00379\pm 0.00001`$ or $`cz=1137\pm 3`$ km s-1 (Huchra, Vogeley, & Geller 1999).

The brightness of NGC 1068 coupled with the duration of the observation, implies that all the listed errors (representing $`\pm `$1-$`\sigma `$) of the unblended lines are dominated by instrumental uncertainty (see §2) and not by counting statistics. For example, there are approximately 6050 and 1880 total counts in the O VII forbidden line (RGS 1 alone) and the Ne X Ly$`\alpha `$ line (RGS 1 and RGS 2), respectively, implying counting errors of 1.3% and 2.3%; these errors are much less than the effective area uncertainty of 10%.

### 3.3. Line Shifts and Widths

We find that most emission lines in the RGS spectrum are shifted and appear broader than expected for monochromatic lines (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068).

The line shifts are due to velocity shifts at the source and not, for example, due to an absolute pointing error. The position of the nominal centroid of the X-ray emission in the PN image with a CCD-determined energy cut consistent with the RGS waveband (Fig. 2) has been used to derive the RGS spectrum. Gaussian fits to the PN image using several different CCD-resolution energy cuts yield centroids all within 0″.5 of each other, proving that possible spatial stratification of different emission zones is insignificant. The overall positional uncertainty between the PN and RGS instruments is less than the absolute pointing uncertainty of the telescope of 4″, implying a robust upper limit on the line shift uncertainty of 8 mÅ (120 km s-1 at 20 Å).

Significant velocity blueshifts from roughly $`0`$ to $`600`$ km s-1 have been measured from the RGS spectrum (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068). Line blueshifts of each ionic line series are fairly consistent. Longer wavelength lines appear to have higher blueshifts. Overall, the observed blueshifts are comparable to blueshifts of optical/UV emission lines (Grimes, Kriss, & Espey 1999; Kraemer & Crenshaw 2000), though, in contrast to these observations, we find no evidence for any significant redshifts.

The widths we measure are similarly due to intrinsic velocity distributions at the source. A Chandra image of NGC 1068 (Young, Wilson, & Shopbell 2001) shows evidence for weak extended emission on scales of tens of arcseconds (Fig. 3). The effect of spatial broadening in the RGS spectrum for this source, characterized by a strongly peaked central component and weak extended emission, is negligible (A. Rasmussen, private comm.). Therefore, any excess broadening of particular lines can only be due to velocity distributions at the source. Measured velocity widths are also presented in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068. All widths lie in the range $`\sigma _v^{\mathrm{obs}}=300`$$`700`$ km s-1, which is consistent with the linewidths associated with the narrow-line-emitting regions observed in the UV (Grimes, Kriss, & Espey 1999).

### 3.4. Radiative Recombination Continua

The spectrum also includes very distinctive radiative recombination continua (RRC) for H-like and He-like C, N, and O, which are produced when electrons recombine directly to the ground state of these highly-ionized species. RRC are broad features for hot, collisionally-ionized plasma, but are narrow, prominent features for cooler photoionized plasma. The narrow width of these RRC provide a direct measure of the recombining electron temperature Liedahl & Paerels (1996); Liedahl (1999).

For those RRC which are clearly detected (C V, C VI, N VI, N VII, O VII, and O VIII), we were able to determine accurate temperatures from the RRC profile itself (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068). The unblended RRC (on the short wavelength side) of C V and O VII provide the best temperature determinations. For the other RRC, the dominant source of uncertainty comes from blending with other nearby lines. All temperatures are consistent with the conservative range of $`kT_\mathrm{e}`$ few eV. These temperatures imply velocity broadening of all features by $`10`$ km s-1. This broadening is much lower than the observed broadening of $`400`$ km s-1, implying the importance of bulk and/or turbulent cloud velocities.

Higher temperatures of $`kT_\mathrm{e}=20`$–30 eV were inferred from the broad, polarized, electron-scattered optical lines (Miller, Goodrich, & Mathews 1991). But these temperatures are really only upper limits, since nonthermal broadening due to bulk and/or turbulent cloud velocities, as observed in the X-ray, could also be present.

Weak features at the positions of the RRC from Ne IX and Ne X are also detected, though severe blending makes a temperature determination difficult in these cases. Their inferred temperatures are not necessarily discrepant with the range given for the other ions, though significantly hotter temperatures cannot be excluded.

### 3.5. Higher-order Series Lines

In addition to the prominent $`\mathrm{n}=21`$ transitions in the H-like and He-like ions, the unique combination of high resolution and large effective area characteristic of the RGS allows for the detection and flux measurement of several discrete higher-order resonance transitions (np$``$1s), as well as blended higher-order transitions leading up to the RRC edge. For the H-like ions, we list the observed ratios of these transitions to the Ly$`\alpha `$ line in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068, where we also give the ratios expected for recombination in a warm, photoionized plasma and for hotter plasma in collisional equilibrium. For the He-like ions, we list the observed ratios of these transitions to the forbidden line in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068, together with the ratios expected for recombination. Here, we do not provide the ratios expected for a hotter plasma in collisional equilibrium, because the strong dependence of the relative strength of the forbidden line on temperature would make that comparison meaningless.

### 3.6. He-like Triplet Ratios

For He-like N and O, we present measurements of the standard plasma diagnostic ratios $`R=f/i`$ and $`G=(f+i)/r`$ Gabriel & Jordan (1969) in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068, where $`r`$, $`i`$, and $`f`$ are the resonance, intercombination, and forbidden line fluxes. Also listed are the ratios expected for recombination in a warm, photoionized plasma and for hotter plasma in collisional equilibrium.

## 4. Interpretation of the Observed Spectral Features

Unambiguous evidence for the predominance of emission in a photoionized plasma comes primarily from the observed bright RRC, which indicate recombination at a temperature around a few eV. In addition, as we explain in detail below, the ratios of the intercombination and forbidden lines to the RRC are very close to the values expected for pure recombination (see §6.2 and bottom panel of Fig. 10). The $`R`$ ratio for N VI (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068) also appears to favor pure recombination, though the $`R`$ ratio for O VII is somewhat ambiguous (see §6.2).

The anomalous He-like $`G`$-ratios (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068), however, are grossly inconsistent with pure recombination, suggesting an additional component and/or mechanism. An additional, weak collisionally-ionized plasma component, whose He-like triplets generically exhibit a higher resonance line intensity compared to the intercombination and forbidden lines, could explain these effects. However, such a component would not only enhance the resonance line, but all lines in the triplet, thereby overpredicting the intercombination and forbidden line fluxes relative to the RRC. This interpretation is marginally ruled out by the triplet to RRC ratio in the RGS data.

Similarly ambiguous $`G`$ ratios were previously observed in the Chandra HETGS spectrum of the Seyfert 2, Markarian 3. Sako et al. (2000b) argued against the presence of an additional collisionally-ionized plasma component due to the observed weakness of the Fe L shell emission, which was consistent with recombination in a photoionized plasma Kallman et al. (1996). Instead, Sako et al. (2000b) suggested that the enhanced resonance lines were due to photoexcitation (see Fig. 4 for a schematic of the relevant atomic processes). This argument is sensitive to the Fe abundance; however, Sako et al. (2000b) noted that a rather unlikely order-of-magnitude underabundance of Fe would be necessary to be consistent with the presence of additional hot collisionally-ionized plasma.

For NGC 1068, we propose a cleaner test based solely on each particular ionic line series. The key to robustly distinguishing between photoexcitation and additional collisionally-ionized plasma components lies in the higher-order series line strengths. We illustrate this new method in Fig. 5. Starting with a pure recombination spectrum, we add in photoexcitation (self-consistently, as presented below in §5) or a separate collisionally-ionized plasma component. The addition of photoexcitation enhances all resonance transitions, whereas the addition of collisionally-ionized plasma primarily enhances only the triplet lines (with more weight on the resonance line of the triplet).

The ratios of higher-order-series lines to Ly$`\alpha `$ for C VI, N VII, and O VIII shown in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068 are significantly higher than those expected for collisional ionization equilibrium (CIE), though they are not entirely consistent with pure recombination (REC) either. Photoexcitation boosts all lines in this series including Ly$`\alpha `$, but its effect is dependent on the column density and velocity distribution, so it must be modeled carefully.

However, the forbidden line in He-like ions is unaffected by photoexcitation, allowing for a measure of the significance of photoexcitation of higher-order-series transitions with respect to the forbidden line, which is fed through recombination after photoionization. Comparison of the ratios of these higher-order-series lines to the forbidden line (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068) with similar ratios for plasma in collisional equilibrium is not as useful due to the significant temperature sensitivity of $`f`$. However, ratios for plasma in collisional equilibrium are generally comparable to or lower than ratios for pure recombination (Fig. 5). Therefore, the excess strength of the higher-order lines, especially the He$`\gamma `$ and He$`\delta `$, can only be explained by photoexcitation.

## 5. Novel Diagnostics from Photoionization and Photoexcitation Rates

We now show that the relative amount of photoionization versus photoexcitation inferred from the soft-X-ray spectrum of NGC 1068 provides detailed information about the geometry of absorbing/reemitting material around the central, power-law-continuum source.

In the unified model of active galaxies, the observable properties of a particular AGN depend primarily on orientation. The soft-X-ray warm absorber observed in Seyfert 1 galaxies, therefore, should show itself in reemission for the roughly perpendicular line of sight to Seyfert 2 galaxies (see Fig. 6). For the Seyfert 1 view, the relative amount of edge absorption versus line absorption depends greatly on the column density through the material. Thus, the Seyfert 2 spectrum should similarly be sensitive to the radial column density, since each photoionization is balanced by recombination/radiative cascade, and each photoexcitation is similarly balanced by radiative decay. Therefore, the shape of the reemitted Seyfert 2 ionic line series can be used to infer the radial (or Seyfert-1-observed) ionic column densities through the warm absorber.

For low radial ionic column density, $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, all lines and photoelectric edges remain unsaturated. For a H-like or He-like ion, the summed oscillator strength for transitions to discrete levels is roughly comparable to the integrated oscillator strength for transitions to the continuum (e.g., Bethe & Salpeter 1977), implying roughly similar amounts of radiative decay following photoexcitation and recombination/radiative cascade following photoionization (modulated by the shape of the continuum at the relevant photoexcitation/photoionization energies).

For higher $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, the low-lying, high-oscillator-strength transitions are the first to saturate, leading to a “tilting” of the photoexcitation contribution to the Seyfert 2 spectrum to lower-oscillator-strength, higher-order-series transitions. This can simply be thought of as the standard “curve of growth,” except now observed indirectly through reemission. Due to this gradual line saturation and the fact that the edge always saturates last, it is evident that an increase in $`N_{\mathrm{ion}}^{\mathrm{rad}}`$ implies an increase in the overall relative importance of photoionization compared to photoexcitation.

At very high $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, all discrete transitions are fully saturated and the reemitted spectrum is that of pure recombination following photoionization. In the following discussions, these qualitative arguments are made more explicit.

### 5.1. Radial Ionic Column Density

The dependence of our model ionic spectra on radial ionic column density, $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, is illustrated in Fig. 7. Here we show the effect of varying $`N_{\mathrm{ion}}^{\mathrm{rad}}`$ for He-like O VII.

The Seyfert 1 and Seyfert 2 views are shown in the top three panels on the left and the right of Fig. 7, respectively, for different radial ionic column densities. The total edge absorptions (photoionizations) and line absorptions (photoexcitations) in the Seyfert 1 view yield the expected amounts of recombination/radiative cascade following photoionization and radiative decay following photoexcitation in the Seyfert 2 view. Note the relative strength of the lines to the RRC and the effect of saturation on the high-oscillator-strength, lower-order-series transitions. In particular, note the strong variation in the relative strength of the resonance line in the He-like triplet as a function of optical depth, illustrating that the triplet, by itself, is a poor diagnostic for determining whether or not hotter, collision-driven plasma (which would show a strong resonance line) is present (see Fig. 5).

### 5.2. Radial Velocity Width

The radial velocity width specified by $`\sigma _v^{\mathrm{rad}}`$ is a model parameter. There is little a priori reason to believe that $`\sigma _v^{\mathrm{rad}}`$ should be identical to the observed velocity width of the lines, $`\sigma _v^{\mathrm{obs}}`$, viewed perpendicular to the cone (see Fig. 6). For this reason, we keep $`\sigma _v^{\mathrm{rad}}`$ a free parameter. The effect of varying $`\sigma _v^{\mathrm{rad}}`$ is illustrated in Fig. 8. Increasing $`\sigma _v^{\mathrm{rad}}`$ by a certain factor leads to a roughly similar increase (depending on the line saturation or position on the “curve of growth”) in all photoexcited lines. This is in contrast to variations in $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, which primarily lead to a “tilting” of the photoexcitation contribution, since, one-by-one, each line, in descending order of oscillator strength, is eventually saturated. The velocity width we invoke here may be due to a turbulent velocity in the plasma or simply due to different bulk velocities of multiple absorption systems.

## 6. Fits using an Irradiated Cone Model

We have constructed a self-consistent model of an irradiated cone of plasma for application to the NGC 1068 soft-X-ray spectrum. This model applies to all significant H-like and He-like ions, employing atomic data obtained from the Flexible Atomic Code (FAC) Gu (2002). (A detailed study of the more complicated Fe L-shell transitions is left for the future.) To simplify fitting, we have incorporated our model into XSPEC Arnaud (1996) as the local model photo111http://xmm.astro.columbia.edu/research.html Kinkhabwala et al. (2002).

In our model, we allow for individual line absorption, but assume that photoelectric absorption is negligible. With this assumption, we can simplify the calculations by irradiating each ionic column density separately with an initially unabsorbed power law (discrete line absorption due to all other ions can safely be neglected, since it removes flux from only a small portion of the total spectrum). Alternatively, using the method employed by our model, we can irradiate all ionic column densities together, assuming all ions have the same radial distribution. We have checked that both methods produce the same reprocessed spectrum as long as all photoelectric edges have low optical depths. (The radial ionic column densities we infer from the spectrum of NGC 1068 are indeed consistent with the assumption of negligible photoelectric absorption, as we argue below.) Furthermore, we assume that the plasma is optically thin to reemitted photons (see §7.3).

Our model consists of three free parameters for each ion, the radial velocity width $`\sigma _v^{\mathrm{rad}}`$, the covering factor times nuclear luminosity $`fL_X`$, and the ionic column density $`N_{\mathrm{ion}}^{\mathrm{rad}}`$. The covering factor, expressed in terms of the solid angle subtended by the plasma, is $`f=\mathrm{\Omega }/4\pi `$, and the total power-law luminosity (where, throughout, we assume reasonable values for the index of $`\mathrm{\Gamma }=1.7`$ and energy range of 13.6 eV–100 keV) is $`L_X`$. In order to convert observed flux to luminosity, we take the distance to NGC 1068 to be 14.4 Mpc Bland-Hawthorn et al. (1997).

We assume the following values for the radial velocity width of $`\sigma _v^{\mathrm{rad}}=200`$ km s-1 and the overall normalization of $`fL_X=10^{43}`$ ergs s-1 are the same for all the ions (discussed further in 6.3). The individual ionic column densities, $`N_{\mathrm{ion}}^{\mathrm{rad}}`$, are left free for each ion.

The RRC temperatures are directly observed (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068). Also, the velocity widths of all emission lines transverse to the cone are directly observed (Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068). For simplicity, we assume a velocity width of $`\sigma _v^{\mathrm{obs}}400`$ km s-1, which works well for all of the observed lines.

A more complete discussion of the atomic calculations and astrophysical assumptions underlying our model is presented in Kinkhabwala et al. (2002).

### 6.1. Fit to H-like C VI

In Fig. 9, we show our fit to the line series corresponding to H-like C VI. In the bottom panel, we show the best fit possible assuming only recombination. Note the gross underprediction of all features relative to the RRC. In the top panel, we self-consistently add in the contribution from photoexcitation assuming the model described above and a column density of C VI of $`N_{\mathrm{ion}}^{\mathrm{rad}}=9\times 10^{17}`$ cm-2. The addition of photoexcitation completely explains the excess line strengths.

### 6.2. Fit to He-like O VII

Similarly, in Fig. 10, we show our fit to the line series corresponding to He-like O VII. In the bottom panel, we show the best fit possible assuming only recombination. Note the marked underprediction of the resonance line and all higher order features relative to the RRC. We note that the ratio $`R=f/i`$ given in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068 is greater than expected for pure recombination. This may arise from an additional contribution to the forbidden line due to inner-shell photoionization in O VI (e.g., Kinkhabwala et al. 2002). In the top panel, we self-consistently add in the contribution from photoexcitation assuming the model described above and a column density of O VII of $`N_{\mathrm{ion}}^{\mathrm{rad}}=1.1\times 10^{18}`$ cm-2. Again, all the higher-order-series lines are completely explained by the addition of photoexcitation.

### 6.3. Final Fit to All H-like and He-like Ion Series

Our fit to all H-like and He-like ions in the spectrum as a whole (neglecting Fe L shell emission) is presented in Fig. 11. By “fit,” we simply mean a possible set of parameters that can reproduce the spectrum in detail. Though photo is a local model in XSPEC, the interdependent, multicomponent nature of fitting with this model does not all for well-defined error bars for our fitted parameters. The best-fit global values for $`\sigma _v^{\mathrm{rad}}`$ and $`fL_X`$ of 200 km s-1 and $`10^{43}`$ ergs s-1, respectively, were found by trial and error. Attempts were made to fit the spectrum using $`\sigma _v^{\mathrm{rad}}=100`$ km s-1 and $`\sigma _v^{\mathrm{rad}}=400`$ km s-1 with global normalization $`fL_X`$ and individual column densities left free. However, the details of the higher-order transitions for any given ion were less satisfactorily fit. An estimate for the model parameter uncertainty, therefore, gives roughly a factor of two for all inferred model parameters: $`fL_X`$, $`\sigma _v^{\mathrm{rad}}`$, and $`N_{\mathrm{ion}}^{\mathrm{rad}}`$. Ratios of individual column densities, however, are much better determined (ranging from a few percent to a few tens of percent). Of course, parameters such as $`\sigma _v^{\mathrm{obs}}`$ and the RRC temperatures are directly observed with error bars quoted in Tables *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068 and *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068.

Assuming $`\sigma _v^{\mathrm{rad}}=200`$ km s-1 and $`fL_X=10^{43}`$ ergs s-1, as well as the observed broadening of $`\sigma _v^{\mathrm{obs}}=400`$ km s-1, we provide all other best-fit parameters in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068. For each H-like and He-like ion series, all features (from the $`\mathrm{n}=21`$ transitions up to the RRC) are reproduced very well (Fig. 11) using these parameters. The column densities we infer are indeed consistent with our assumption of negligible photoelectric absorption and, additionally, are consistent (within a factor of a few) with the column densities derived from several recent high-resolution soft-X-ray spectra of Seyfert 1 galaxies Kaastra et al. (2000); Kaspi et al. (2000); Branduardi-Raymont et al. (2001); Sako et al. (2001). The inferred radial velocity distribution of $`\sigma _v^{\mathrm{rad}}=200`$ km s-1 is also consistent with the range ($`\sigma _v^{\mathrm{rad}}=100`$–600 km s-1) observed in soft-X-ray spectra of these same Seyfert 1 galaxies. Further inspection of Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068 reveals that the H-like and He-like ions of each element have approximately equal column densities; this important observation is discussed further in §7.6. Assuming Solar abundances (Grevesse, Noels, & Sauval 1996; Allende Prieto, Lambert, & Asplund 2001) and a fractional ionic abundance of O VIII of $`f_\mathrm{i}=0.5`$, we obtain a column density in H of $`N_\mathrm{H}\mathrm{}>4\times 10^{21}`$ cm-2 (see §7.2).

We also give measurements of the emission measure of the recombining plasma ($`\mathrm{EM}=n_\mathrm{e}^2𝑑V`$) for each ion in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068. For all EM values, we assume that the recombining ion fractional abundance is near maximal at $`f_{i+1}=0.5`$. For C, N, and O, these emission measures are based on the measured RRC temperatures and fluxes. For Ne, Mg, and Si, the EM is based on the arbitrarily chosen temperature of $`kT_\mathrm{e}=4`$ eV. We note that the temperatures for these ions are not likely to be lower than $`kT_\mathrm{e}=4`$ eV, but could easily be an order of magnitude higher (see §7.4), implying the EMs we list are really only lower limits for these ions.

## 7. Discussion

We have shown that the soft-X-ray spectrum of the prototypical Seyfert 2 galaxy NGC 1068 is dominated by emission from warm plasma irradiated by the nuclear continuum. In addition, we have shown that the relative amounts of photoionization versus photoexcitation for all ionic transition series provide detailed, self-consistent information about the geometry and dynamics of the emission regions, yielding radial column densities, radial velocity widths, and the product of covering factor and nuclear luminosity. The values we obtain for these geometrical properties (in particular, the radial ionic column densities) are remarkably similar to absorption measurements in Seyfert 1 galaxies. We have also shown that there is no measurable additional component due to hot, collisional plasma (e.g., from shocks, a circumnuclear starburst, or a hot confining medium). We can put a robust upper limit to an additional hot, collisional plasma component in NGC 1068 at an order-of-magnitude less than the line luminosities measured in the soft-X-ray spectrum, or $`\mathrm{EM}=n_\mathrm{e}^2𝑑V3\times 10^{62}`$ cm-3 for temperatures in the range $`kT=400`$–900 eV. In the following, we explore further relevant astrophysical considerations.

### 7.1. Radial Filling Factor of the Warm Absorbing Plasma

The Chandra image of NGC 1068 shown in Fig. 12 reveals that a large fraction of the soft-X-ray emission from the ionization cone comes from a region close to the nucleus, as inferred from radio observations. The minimum radius of the ionization cone is clearly $`\mathrm{}<100`$ pc, but could be much smaller. It is possible that a large fraction of the cone is obscured from our view; however, the observed photoexcitation of low-n, high-oscillator-strength transitions implies that we must be directly viewing the bulk of the ionization cone, since these high-oscillator-strength transitions saturate very quickly (see Fig. 7). This sets a lower limit on the radius of the bulk of the ionization cone which must be greater than the radius of the obscured circumnuclear region.

Using upper limits to the covering factor ($`f\mathrm{}<0.1`$) and minimum radius ($`r_{\mathrm{min}}\mathrm{}<100`$ pc), we can derive an upper limit to the radial filling factor of the plasma $`g`$, which, by definition, is $`1`$. We can estimate the column density for a given ion as follows:

$`N_{\mathrm{ion}}^{\mathrm{rad}}={\displaystyle _{r_{\mathrm{min}}}^{\mathrm{}}}{\displaystyle \frac{A_Zf_i}{1.2}}g(r){\displaystyle \frac{L_X}{\xi r^2}}dr1.6\times 10^{24}A_Z\times `$ (1)
$`{\displaystyle \frac{g}{fr_{\mathrm{min},\mathrm{pc}}}}\left[{\displaystyle \frac{f_i}{0.5}}\right]\left[{\displaystyle \frac{(fL_X)}{10^{43}\mathrm{ergs}\mathrm{s}^1}}\right]\left[{\displaystyle \frac{\xi }{1\mathrm{ergs}\mathrm{cm}\mathrm{s}^1}}\right]^1\mathrm{cm}^2,`$
where $`A_Z`$ is the elemental abundance, $`f_i`$ is the fractional ionic abundance, $`r_{\mathrm{min},\mathrm{pc}}`$ is the minimum radius of the cone measured in parsec, $`g(r)`$ is the radial filling as a function of radius, and $`g`$ is a single number representing the average radial filling in the cone. Assuming the relevant values for C V of $`A_Z=3.63\times 10^4`$ (Grevesse et al. 1996), $`\xi =1`$ erg cm s-1, and observed column density of $`N_{\mathrm{ion}}^{\mathrm{rad}}=8\times 10^{17}`$ cm-2, we obtain $`g=1.4\times 10^3fr_{\mathrm{min},\mathrm{pc}}`$. Similarly, assuming the relevant values for O VIII of $`A_Z=4.89\times 10^4`$ (Allende Prieto et al. 2001), $`\xi =10`$ ergs cm s-1, and observed column density of $`N_{\mathrm{ion}}^{\mathrm{rad}}=1\times 10^{18}`$ cm-2, we obtain $`g=1.3\times 10^2fr_{\mathrm{min},\mathrm{pc}}`$. Using robust upper limits for the covering factor and the minimum radius from the Chandra image (Fig. 12) of $`f\mathrm{}<0.1`$ and $`r_{\mathrm{min},\mathrm{pc}}\mathrm{}<100`$ pc, we obtain upper limits of $`g\mathrm{}<1.4\times 10^2`$ (plasma at $`\xi =1`$ erg cm s-1) and $`g\mathrm{}<1.3\times 10^1`$ (plasma at $`\xi =10`$ ergs cm s-1). The actual filling factor, therefore, is significantly less than unity, suggesting that the X-ray plasma fills only a small portion of the ionization cone.

The number densities for plasma with ionization parameter $`\xi =1`$ erg cm s-1 at 500 pc (maximum extent of cone from Fig. 12) down to 1 pc (arbitrarily-assumed minimum radius), taking $`L_X=10^{44}`$ ergs s-1, are $`n_\mathrm{e}=4\times 10^1`$$`1\times 10^7`$ cm-3. These densities are a factor of ten less for plasma with $`\xi =10`$ ergs cm s-1.

### 7.2. Lack of Electron-scattered Continuum and $`N_\mathrm{H}`$

We observe no significant electron-scattered continuum. This allows us to obtain an upper limit to the electron column density in the context of our model as follows. From our measured value for the covering factor times nuclear luminosity of $`fL_X=10^{43}`$ ergs s-1 and the assumed distance to NGC 1068 of 14.4 Mpc, we can write the column density in electrons as a function of the normalization $`A`$ of the reflected continuum $`F_{\mathrm{refl}}=AE^{1.7}`$ ($`F_{\mathrm{refl}}`$ has units of photons cm-2 s-1 keV-1 with $`E`$ in keV) as $`N_\mathrm{e}=1.0\times 10^{26}A`$ cm-2. The observed upper limit to the electron-reflected continuum of $`A\mathrm{}<8\times 10^4`$ (using the line-free region between 20.0–20.6 Å) gives $`N_\mathrm{e}\mathrm{}<8\times 10^{22}`$ cm-2. We have already found a reasonable lower limit to $`N_\mathrm{H}`$ of $`4\times 10^{21}`$ cm-2 in §6.3. Therefore, assuming H and He are fully stripped, we constrain the neutral column density to be $`4\times 10^{21}`$ cm$`{}_{}{}^{2}\mathrm{}<N_\mathrm{H}\mathrm{}<7\times 10^{22}`$ cm-2.

### 7.3. Optical Depth in Transverse Direction

The optical depth in a given line for an approximately spherical cloud determines the average number of scatters a line photon will experience before it is either destroyed or escapes. For significant column density transverse to the cone (i.e., along the Seyfert 2 line of sight in Fig. 6), the higher-order resonance transitions (np$``$1s with $`\mathrm{n}>2`$) and photons created by recombination directly to ground will be reprocessed and degraded to $`\mathrm{n}=21`$ transitions Bowen (1935).

Since we do not know the geometry of the scattering regions (e.g., filled cone or isolated clouds), we employ order-of-magnitude estimates. If $`N_{\mathrm{ion}}^{\mathrm{cloud}}`$ is the ionic column density and $`\sigma _{\mathrm{ave}}`$ is the line-profile-averaged cross section for a particular transition (taking into account velocity broadening $`\sigma _v`$) in a roughly spherical cloud, then the optical thickness is $`\tau =N_{\mathrm{ion}}^{\mathrm{cloud}}\sigma _{\mathrm{ave}}`$ and the average number of scatters is $`N\tau `$. Applying these considerations to H-like and He-like series, we find that conversions of Ly$`\beta `$ to Ly$`\alpha `$ and He$`\beta `$ to He$`\alpha `$ provide the most sensitive diagnostics. The branching ratios are roughly 0.9 to produce the same photon and therefore 0.1 to cascade differently.

Our final fit to the spectrum of NGC 1068 shown in Fig. 11 assumes that all reemission occurs in optically-thin plasma, i.e., all photons created in the plasma escape with no further reprocessing. Therefore, due to the goodness of the fit, we assume at most a 10% reduction (roughly the limit of detectability) in the Ly$`\beta `$ and He$`\beta `$ lines, we plot the upper limit to the ionic optical depth versus $`\sigma _v`$ for several different ions in Fig. 13. Robust lower and upper limits to $`\sigma _v`$ of 10 km s-1 and 500 km s-1 are set by thermal broadening ($`kT3`$ eV) and the observed line broadening, respectively. He-like ions provide the best upper limits to ionic column densities. Notice that the upper limits (over the entire range in $`\sigma _v`$) to the ionic column densities of C V, N VI, and O VII are consistent-with-to-lower-than the inferred column densities along the cone given in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068 (where we have assumed a radial velocity distribution of $`\sigma _v^{\mathrm{rad}}=200`$ km s-1). This may suggest that the radial column density is larger by roughly a factor of a few than the transverse column density, which would be consistent with a narrow cone geometry.

### 7.4. Electron Temperatures

The electron temperatures we measure directly from the RRC for recombination onto specific ions can be compared with results from self-consistent simulations of photoionized plasma, where photoelectric heating is balanced by line cooling in the plasma. Using the photoionization code XSTAR Kallman & Krolik (1995), we have determined the expected temperature, $`kT`$, versus ionization parameter, $`\xi =L_X/n_er^2`$, for a spherical, optically-thin plasma with central, ionizing, power-law continuum ($`\mathrm{\Gamma }=1.7`$, $`E_{\mathrm{min}}=13.6`$ eV, $`E_{\mathrm{max}}=100`$ keV). In Fig. 14, we present the expected range in temperature and ionization parameter for all observed H-like and He-like ions. The XSTAR-predicted temperatures agree well with the data.

### 7.5. Thermal Instability

For a generic photoionized plasma, thermal instabilities may develop. In Fig. 15, we plot the thermal equilibrium curve for the same optically thin plasma (assuming Solar abundances) along which heating equals cooling. The plasma is thermally unstable along segments of the equilibrium curve which have negative slope, since upward deviations from the curve in this region heat the plasma until it reaches the higher stable branch and downward deviations cool the plasma until it reaches the lower stable branch. Comparing both Figs. 14 and 15, we see that several ions present in the spectrum have maximal ionic abundances in this thermally unstable region. This putative thermal instability, therefore, appears problematic for ions in the observed range of ionization parameter, $`\xi `$.

We note that thermal instability can be removed if additional heating/cooling mechanisms are at work in the plasma in addition to those associated with photoelectric heating and line cooling. Thermal instability is also sensitive to metal abundance (Hess, Kahn, & Paerels 1997), with low metal abundances effectively removing the instability. The existence of thermal instability in astrophysical photoionized plasmas is presently an open question.

### 7.6. Ionization Parameter Distribution

In Fig. 16, we present the fractional ionic abundances relative to H and assuming Solar abundances for the elements observed in the RGS spectrum of NGC 1068. No single ionization parameter is capable of explaining the column densities obtained in Table *XMM-Newton* Reflection Grating Spectrometer Observations of Discrete Soft-X-ray Emission Features from NGC 1068, which shows similar column densities in H-like and He-like ions for each elemental species. The data instead require a broad, flat distribution in ionization parameter of the plasma over the range $`\mathrm{log}\xi 0`$–3. This distribution in $`\xi =L_X/n_\mathrm{e}r^2`$ could be due to spatial stratification of ionization zones in a single-density cone Sako et al. 2000a  or a broad density distribution at each radius.

Kraemer and Crenshaw (2000b) find that the extended optical/UV absorber is powered by photoionization due to an inferred hidden source of continuum, as we similarly argue for the soft-X-ray emission. These findings, coupled with the remarkable overlap of the soft-X-ray image of the cone with optical observations of O III emission regions (Young et al. 2001), favor an intrinsic density distribution (over at least three orders of magnitude) at each radius. For such a model, a perfectly flat distribution in $`\mathrm{log}\xi `$ would give a distribution in densities at each radius of $`f(n_\mathrm{e})n_\mathrm{e}^1`$. An intrinsic density distribution in AGN ionization cones has been proposed in the past to explain the optical and UV spectra of generic Seyfert 2 galaxies (e.g., Komossa & Schulz 1997). In X-ray emitting plasmas, such a density distribution may naturally arise in outflows due to thermal instabilities (Krolik & Kriss 2001), which may counter the usual perception of such instabilities on the presence of specific ions in the unstable region (see §7.5).

The upper limits obtained in §7.1 for the radial filling factor do not allow for distinguishing between spatially-stratified ionization zones or an intrinsic density distribution. Robust discrimination between these two models will require future observations and analysis.

### 7.7. Relative Elemental Abundances

Given the ionization parameter distribution, the inferred ionic column densities can provide estimates of relative elemental abundances. However, even absent knowledge of the exact distribution, some tentative conclusions can be drawn due to the overlap in ionization parameter of specific charge states of different ions.

The necessity of a broad, rather flat range of ionization parameter allows for comparison of overlapping charge states of different elements, such as H-like C and He-like O (see Fig. 16). Overall, we find that all of the well-measured ionic column densities yield relative elemental abundances which are consistent with Solar (Grevesse et al. 1996; Allende Prieto et al. 2001), excluding N, which is overabundant by approximately a factor of three. The column densities of Mg and Si also seem high in the context of a flat ionization parameter distribution. But, due to low counts and blending, their column densities are not well determined, making difficult any robust conclusions concerning their relative abundance.

Furthermore, we note that the abnormally high Fe/O abundance invoked for previous ASCA spectra of NGC 1068 by Netzer & Turner (1997) is not observed. In fact, the O VII and O VIII emission lines are the strongest in the spectrum, especially when compared to Fe L-shell transitions, which are considerably weaker (but not necessarily inconsistent with Solar-abundance photoionized plasma). Fe L-shell line emission in generic photoionized plasma, as well as in NGC 1068, is currently under investigation.

We would like to thank Julian Krolik and the anonymous referee for helpful comments. AK acknowledges useful discussions with all members of the Columbia XMM-Newton RGS group. This work is based on observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member States and the USA (NASA). The Columbia University team is supported by NASA. AK acknowledges additional support from an NSF Graduate Research Fellowship and NASA GSRP fellowship. MS and MFG were partially supported by NASA through Chandra Postdoctoral Fellowship Award Numbers PF01-20016 and PF01-10014, respectively, issued by the Chandra X-ray Observatory Center, which is operated by the Smithsonian Astrophysical Observatory for and behalf of NASA under contract NAS8-39073. SRON is supported by the Netherlands Foundation for Scientific Research (NWO). Work at LLNL was performed under the auspices of the U. S. Department of Energy, Contract No. W-7405-Eng-48.