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# Structural and superconducting transition in selenium under high pressures

## I INTRODUCTION

Recently, with the development of high-pressure experimental techniques, research on pressure-induced structural phase transitions of the group VIb elements O, S, Se and Te has progressed greatly. At high-pressures both metallic tellurium (Te) and selenium (Se) transform from $`\beta `$-Po to bcc phase at 27 GPa  and 150 GPa,, respectively. The $`\beta `$-Po type structure is rhombohedral and can be described as a simple cubic lattice deformed along the  direction keeping the edge length unchanged. By changing the ratio $`c/a`$ of the rhombohedral lattice we obtain the bcc structure when $`c/a=\sqrt{6}/4`$. In Te superconducting transitions are observed in both $`\beta `$-Po and bcc structures at low temperature and a jump in $`T_\mathrm{c}`$ from 2.5 K to 7.4 K is observed at 32–35 GPa. Theoretically, Mauri, et. al. suggests that the jump in $`T_\mathrm{c}`$ is related to the phonon softening in the bcc phase, namely with decreasing pressure the phonon anomaly enhances the electron-phonon coupling. In Se, on the other hand, there is neither experimental observation nor ab initio calculation for the pressure dependence of phonon frequencies, the electron-phonon interaction or $`T_\mathrm{c}`$.

The purpose of the present paper is to estimate these quantities by using ab initio calculations. First we calculate the total energies of the $`\beta `$-Po and bcc phases of Se by using the full-potential linearized muffin-tin orbital (FPLMTO) method  in order to discuss the pressure-induced phase transition from $`\beta `$-Po to bcc. Then we calculate phonon frequencies and electron-phonon coupling constants using the linear-response FPLMTO(LR-FPLMTO) method. The validity of this method is demonstrated in references 5–8. Finally we calculate the superconducting transition temperature in both the $`\beta `$-Po and bcc phases as a function of pressure.

## II STRUCTRAL TRANSITION FROM $`\beta `$-Po to bcc IN SELENIUM

### A Calculational procedure

The calculations of electronic states for the $`\beta `$-Po and bcc structures of Se have been done according to the following procedure with use of the FPLMTO program. For exchange-correlation functional we have adopted the formula proposed by Gunnarsson and Lundqvist  and the GGA correction proposed by Perdew et. al. has been taken into account. Inside the muffin-tin (MT) spheres the scalar-relativistic calculations are performed for valence electrons, and the core states are recalculated at each self-consistent iteration with relativistic effects. The MT radius has been taken to be 1.07 Å. The $`𝒌`$-space integration has been performed by the improved tetrahedron method  with use of (12, 12, 12) grid of the sampling $`𝒌`$-points \[189 points in the IBZ \]. We have used 3$`\kappa `$$`spd`$–LMTO basis set (27 orbitals): $`\kappa ^2=`$0.1 ,$``$1.0 and $``$2.0 Ryd. In the interstitial region the basis functions are expanded in plane waves up to the cutoff corresponding approximately to 200, 350 and 650 plane waves per $`s`$, $`p`$, and $`d`$ orbitals, respectively. The charge densities and the potentials are expanded inside the MT spheres by spherical harmonics up to $`\mathrm{}_{\mathrm{max}}`$=6 and in the interstitial region by plane waves with the cutoff corresponding to the (16, 16, 16) fast-Fourier-transform(FFT) grid in the unit cell of direct space. The final convergence is within 10-6 Ryd.

### B Results

As the first step to investigate the phase transition from $`\beta `$-Po to bcc we have calculated the electronic band structure and the total energy of $`\beta `$-Po Se at atomic volume $`V_\mathrm{A}`$=14.82Å. At this volume the $`\beta `$-Po structure is known to be stable by experimental measurements. For comparison we have calculated the electronic band structure and the total energy of the hypothetical bcc structure with the same atomic volume. The calculated energy band structures and the DOS for the $`\beta `$-Po and the bcc structures are shown in Fig. 1. The lowest band is mainly derived from the 4$`s`$ component and the next three bands from the 4$`p`$ component. The band structures of both the structures are similar to each other on the whole. However, remarkable differences can be seen in the band structure and the DOS near the Fermi level. Firstly, the band structure of the bcc structure along the P and $`\mathrm{\Lambda }`$ lines has much larger dispersion than that of the $`\beta `$-Po type structure. Secondly, the DOS at the Fermi level of the bcc structure is larger than that of the $`\beta `$-Po structure because in bcc Se the L point is a saddle point of the third energy band from the bottom which crosses the Fermi level near the L point. By deforming from bcc to $`\beta `$-Po the L point energy of the third band goes up away from the Fermi level and the states of the fourth band in the middle of the P line come down under the Fermi level. As a result the DOS of $`\beta `$-Po Se has a relatively large peak at 0.225 Ryd. below the Fermi level. This is the reason why the $`\beta `$-Po type structure is relatively more stable compared with the bcc structure.

To investigate the pressure-induced structural transition we have to calculate the total energy of the $`\beta `$-Po and the bcc structures as a function of volume. For the $`\beta `$-Po structure we have optimized $`c/a`$ at each volume, namely, we have calculated the total energy of the $`\beta `$-Po type Se as a function of $`c/a`$ with the atomic volume $`V_\mathrm{A}`$ being kept constant. Figure 2 shows the total energy vs $`c/a`$ for several fixed atomic volume and the inset shows the results for a volume range near the phase transition. All the energies are referenced to that of the bcc structure, i.e. the energy at $`c/a`$=$`\sqrt{6}/4`$. For a large volume such as 16.30 Å3 the energy takes the minimum at $`c/a`$ $``$ 0.85 and the $`c/a`$ of bcc is an inflection point. With decreasing volume the value of the $`c/a`$ starts to decrease gradually toward the bcc structure. Finally, the $`\beta `$-Po structure is no longer a quasistable structure, that is, the total energy has a single minimum at $`c/a`$=$`\sqrt{6}/4`$ corresponding to the bcc structure.

Figure 3 shows the total energy of the $`\beta `$-Po and the bcc structures of Se as a function of volume. At larger volumes the $`\beta `$-Po structure is more stable than the bcc structure. At smaller volumes the total energies of both the structures are quite close, but the bcc structure is more stable than the $`\beta `$-Po structure at volumes smaller than $``$ 12 Å3.

In order to estimate the transition pressure from $`\beta `$-Po to bcc we calculate the Gibbs free energy (or enthalpy) as a function of pressure. Then, to evaluate the pressure as a function of volume we fitted the calculated total energies by the Murnaghan’s equation of state (EOS) :

$`E(V)={\displaystyle \frac{B_0V}{B_0^{}}}\left[{\displaystyle \frac{1}{B_0^{}1}}\left({\displaystyle \frac{V_0}{V}}\right)^{B_0^{}}+1\right]+\mathrm{const},`$

where $`B_0`$ and $`B_0^{}`$ is the isothermal bulk modulus at zero pressure and it’s derivative, respectively. The pressure is determined from

$`P={\displaystyle \frac{B_0}{B_0^{}}}\left[\left({\displaystyle \frac{V}{V_0}}\right)^{B_0^{}}1\right].`$

The Gibbs free energy is defined by $`G(P)E_{\mathrm{tot}}(P)+PV(P)`$ and the transition pressure between the two phases is obtained from the relation $`G_\beta (P)=G_\mathrm{b}(P)`$, where $`G_\beta `$ and $`G_\mathrm{b}`$ are the Gibbs free energies of the $`\beta `$-Po and the bcc structures, respectively.

The transition pressure $`P_\mathrm{c}`$ from $`\beta `$-Po to bcc has been estimated as 120 GPa by our present calculation. This value is higher than other calculated transition pressures, 90 GPa  and 110 GPa, but still lower than the experimental value of 150 GPa. The origin of this discrepancy between theory and experiment may be ascribed to the LDA itself and/or numerical accuracy of the total energy. With respect to the latter point we note that Fig. 3 shows that the volume-energy curves for the two structures are almost parallel near the phase transition. Therefore a small change in the total energy for one of the phases is expected to cause a large change for the value of $`P_\mathrm{c}`$; if the total energy of one of the two phases is shifted by 1 mRyd, the value of $`P_c`$ changes by 20 GPa.

Figure 4 shows the pressure dependencies of the atomic volume $`V_\mathrm{A}`$, the lattice constants $`a`$ and $`c`$, and the bond lengths $`r_1`$ and $`r_2`$ which are defined as the nearest neighber (n.n.) and next n.n.(n.n.n) atomic distances, respectively. Note that in the bcc phase $`c=\frac{\sqrt{6}}{4}a`$, and $`r_1=r_2=\frac{\sqrt{3}}{2}a`$. The filled circles and filled squares indicate the results of the present calculations and the open squares and open inverse triangles represent the experimental values. The solid and the dashed vertical lines indicate the boundary of the phase transitions determined theoretically by us and experimentally by Akahama et.al., respectively.

As seen from Fig. 4 the volume variation as a function of pressure below 120 GPa ($`\beta `$-Po) and above 150 GPa (bcc) shows good agreement with the observations. The obtained pressure dependence of $`a`$, $`c`$ and the bond lengths of the $`\beta `$-Po phase agree well with the experimental results. Furthermore, the volume reduction at the transition from $`\beta `$-Po to bcc is estimated to be 0.06 Å3, which is in good agreement with the experimental volume (about 0.08 Å3).

## III LATTICE DYNAMICS, ELECTRON-PHONON INTERACTION AND SUPERCONDUCTIVITY

### A Calculational procedure

Actual calculational procedures are as follows. We find the dynamical matrix as a function of wave vector for a set of irreducible $`𝒒`$ points on a (8, 8, 8) reciprocal lattice grid \[ 29 points in the IBZ \] for the bcc structure and (6, 6, 6) reciprocal lattice grid \[ 32 points in the IBZ \] for the $`\beta `$-Po structure. The ($`I`$,$`J`$,$`K`$) reciprocal lattice grid is defined in a usual manner: $`𝒒_{ijk}=(i/I)𝑮_1+(j/J)𝑮_2+(k/K)𝑮_3`$, where $`𝑮_1,𝑮_2,𝑮_3`$ are the primitive translations in the reciprocal space.

The self-consistent calculations are performed for every wave vector with use of the following basis set and criteria. We use 3$`\kappa `$$`spd`$–LMTO basis set (27 orbitals) with the one-center expansions performed inside the MT spheres up to $`\mathrm{}_{max}=6`$. In the interstitial region the basis functions are expanded in plane waves up to the cutoff corresponding to 134 (110), 176 (170), and 320 (320) plane waves per $`s`$, $`p`$, and $`d`$ orbitals for bcc ($`\beta `$-Po) structure, respectively. The induced charge densities and the screened potentials are represented inside the MT spheres by spherical harmonics up to $`\mathrm{}_{max}=6`$ and in the interstitial region by plane waves with the cutoff corresponding to the (16, 16, 16) fast-Fourier-transform grid in the unit cell of direct space. The $`𝒌`$-space integration needed for constructing the induced charge density and the dynamical matrix is performed over the (16, 16, 16) grid \[ 145 points in the IBZ \] for the bcc structure and (12, 12, 12) grid \[ 185 points in the IBZ \] for the $`\beta `$-Po structure, which is twice denser than the grid of the phonon wave vectors $`𝒒`$. The integration is performed also by the improved tetrahedron method. However, the integration weights for the $`𝒌`$ points at these grid have been found to take precisely into account the effects arising from the Fermi surface and the energy bands. This is done with help of the band energies generated by the original FPLMTO method at the (32, 32, 32) grid \[ 897 points in the IBZ \] for the bcc structure and (24, 24, 24) grid \[ 1313 points in the IBZ\] for the $`\beta `$-Po structure. This procedure allows us to obtain better convergence results with respect to the number of $`𝒌`$ points.

For calculation of the electron-phonon coupling the corresponding $`𝒌`$-space integrations are more sensitive than the dynamical matrices to the number of sampling $`𝒌`$-points. It has been performed with the help of the (32, 32, 32) grid for bcc and (24, 24, 24) for $`\beta `$-Po in the IBZ by means of the tetrahedron method.

The superconducting transition temperature $`T_\mathrm{c}`$ is calculated by using Allen-Dynes formula which is derived on the basis of the strong coupling theory of phonon mechanism. Instead of describing the details of the strong coupling theory, here we give only the necessary equations to calculate $`T_\mathrm{c}`$. In the following we completely obey the description of the reference.

For the electron-phonon spectral distribution functions $`\alpha ^2F(\omega )`$, we employ the expression  in terms of the phonon linewidths $`\gamma _{𝒒\nu }`$

$$\alpha ^2F(\omega )=\frac{1}{2\pi N(\epsilon _F)}\underset{𝒒\nu }{}\frac{\gamma _{𝒒\nu }}{\omega _{𝒒\nu }}\delta (\omega \omega _{𝒒\nu }),$$
(1)
where $`N(\epsilon _\mathrm{F})`$ is the electronic density of states per atom and per spin at the Fermi level. When the energy bands around the Fermi level are linear in the range of phonon energies, the linewidth is given by the Fermi “golden rule” and is written as follows:

$$\gamma _{𝒒\nu }=2\pi \omega _{𝒒\nu }\underset{𝒌jj^{}}{}|g_{𝒌+𝒒j^{},𝒌j}^{𝒒\nu }|^2\delta (\epsilon _{𝒌j}\epsilon _F)\delta (\epsilon _{𝒌+𝒒j^{}}\epsilon _F).$$
(2)
where $`g_{𝒌+𝒒j^{},𝒌j}^{𝒒\nu }`$ is the electron-phonon matrix element, and conventionally written in the form

$$g_{𝒌+𝒒j^{},𝒌j}^{𝒒\nu }=𝒌+𝒒j^{}|\delta ^{𝒒\nu }V_{\mathrm{eff}}|𝒌j,$$
(3)
where $`𝒌j`$ denotes the one-electron basis $`\mathrm{\Psi }_{𝒌j}`$ and $`\delta ^{𝒒\nu }V_{\mathrm{eff}}`$ is the change in the effective potential induced from a particular $`𝒒\nu `$ phonon mode. Precisely speaking, the electron-phonon matrix element must be corrected for the incompleteness of the basis functions, but we do not discuss it here. The expression of $`T_\mathrm{c}`$ derived by Allen-Dynes  by modifying the McMillan formula  is given as

$$T_\mathrm{c}=\frac{\omega _{\mathrm{log}}}{1.2}\mathrm{exp}\left(\frac{1.04(1+\lambda )}{\lambda \mu ^{}(1+0.62\lambda )}\right),$$
(4)
where

$$\lambda =2_0^{\mathrm{}}d\omega \frac{\alpha ^2F(\omega )}{\omega },$$
(5)
$$\omega _{\mathrm{log}}=\mathrm{exp}\frac{1}{\lambda }_0^{\mathrm{}}\frac{\mathrm{d}\omega }{\omega }\alpha ^2F(\omega )\mathrm{log}\omega .$$
(6)
Usually $`\lambda `$ is called the dimensionless electron-phonon coupling constant, $`\omega _{\mathrm{log}}`$ the logarithmic -averaged phonon frequency and $`\mu ^{}`$ the effective screened Coulomb repulsion constant whose value is usually taken to be between 0.1 and 0.15.

In case of monatomic metals $`\lambda `$ can be expressed also in the following form:

$$\lambda =\frac{N(\epsilon _\mathrm{F})I^2}{M\omega ^2}=\frac{\eta }{M\omega ^2},$$
(7)
where $`M`$ is the mass of the atoms and $`\omega ^2`$ denotes the average of squared phonon frequencies which is given as

$$\omega ^2=\frac{{\displaystyle \omega ^2\frac{\alpha ^2F(\omega )}{\omega }d\omega }}{{\displaystyle \frac{\alpha ^2F(\omega )}{\omega }d\omega }}.$$
(8)
Further $`I^2`$ represents the Fermi surface average of squared electron-phonon coupling interaction which is defined by

$$I^2=\frac{{\displaystyle \underset{𝒒\nu }{}}{\displaystyle \underset{𝒌jj^{}}{}}|g_{𝒌+𝒒j^{},𝒌j}^{𝒒\nu }|^2\delta (\epsilon _{𝒌j}\epsilon _F)\delta (\epsilon _{𝒌+𝒒j^{}}\epsilon _F)}{{\displaystyle \underset{𝒒\nu }{}}{\displaystyle \underset{𝒌jj^{}}{}}\delta (\epsilon _{𝒌j}\epsilon _F)\delta (\epsilon _{𝒌+𝒒j^{}}\epsilon _F)}$$
(9)
and $`\eta `$ = $`N(\epsilon _\mathrm{F})I^2`$ is called the Hopfield parameter.

### B Results for bcc Se

We first calculated the phonon dispersion curve along the high symmetry line ($`\mathrm{\Gamma }`$N) for bcc Se at different 4 volumes (pressures), 10.37 Å3 (214.2 GPa), 11.11 Å3 (165.6 GPa), 11.85 Å3 (128.6 GPa) and 12.59 Å3 (102.59 GPa). The results are shown in Fig. 5.

As the pressure decreases, the overall tendency of decrease of phonon frequency is seen. In particular, the frequency softening is remarkable for one of the transverse modes (shown by the solid curve), and this mode exhibits a notable phonon anomaly, i.e., a dip in the middle of the line. The same phonon anomaly is obtained in S. This softening of the transverse mode does not cause directly the bcc $``$ $`\beta `$-Po transition with decreasing pressure because both of the $`\beta `$-Po and bcc phases have one atom per unit cell. However Zakharov and Cohen  have pointed out that it plays an important role in changing the coordination number from eight to six during the bcc $``$ $`\beta `$-Po transition.

F. Mauri et al. have performed ab initio linear-response calculation for lattice dynamics of bcc Te under pressures. They reported the same anomaly for the transverse mode along the $`\mathrm{\Gamma }`$N line and found that with decreasing pressure the phonon frequencies in the middle of the $`\mathrm{\Gamma }`$N line become imaginary in a pressure region where the $`\beta `$-Po structure is stable. In our calculation complete softening of the transverse mode has not been observed even at 100 GPa where the $`\beta `$-Po structure is stable. Complete softening may occure at even lower pressures.

Figure 6 shows the pressure dependence of the phonon dispersion along several symmetry lines and the phonon density of state (DOS) calculated at three volumes (or pressures) 11.85 Å3 (128.6 GPa), 11.41 Å3 (149.6 GPa) and 11.11 Å3 (165.6 GPa). It is noted that except along the $`\mathrm{\Gamma }`$N line all the phonon frequencies soften linearly with decreasing pressure (or increasing volume).

By using the Allen-Dynes formula we have estimated the superconducting transition temperature $`T_\mathrm{c}`$ of bcc Se at three pressures: 128 GPa, 150 GPa and 166 GPa. In Table I we give the values of calculated $`T_\mathrm{c}`$ together with DOS at the Fermi level $`N(\epsilon _\mathrm{F})`$, the Hopfield parameter $`\eta `$, the logarithmic average frequency $`\omega _{\mathrm{log}}`$, the average of squared phonon frequencies $`\omega ^2`$ and the electron phonon coupling constant $`\lambda `$. With decreasing pressure the value of $`\omega _{\mathrm{log}}`$ decreases while the value of $`\lambda `$ increases, but the rate of change of $`\lambda `$ exceeds that of $`\omega _{\mathrm{log}}`$. As a result the value of $`T_\mathrm{c}`$ increases considerably with decreasing pressure. Since $`\lambda `$ can be expressed by

$`\lambda ={\displaystyle \frac{N(\epsilon _\mathrm{F})I^2}{M\omega ^2}}={\displaystyle \frac{\eta }{M\omega ^2}},`$

the frequency softening (decrease of $`\omega ^2`$) is considered to contribute to the increase of $`\lambda `$ with decreasing pressure.

In order to obtain a more physical insight into the characteristic pressure dependence of $`T_\mathrm{c}`$ we consider mode and wave-vector dependencies of the phonon linewidths $`\gamma _{𝒒\nu }`$ along the symmetry lines. Figure 7 shows that $`\gamma _{𝒒\nu }`$ is almost independent of pressure except for the longitudinal mode along the $`\mathrm{\Gamma }`$H line and one of the transverse modes along the $`\mathrm{\Gamma }`$N.

With decreasing pressure, $`\gamma _{𝒒\nu }`$ of the longitudinal mode along the $`\mathrm{\Gamma }`$H decreases whereas that of the transverse mode along the $`\mathrm{\Gamma }`$N line increases considerably. Generally speaking, a large phonon linewidth increases the dimensionless electron-phonon coupling $`\lambda `$. Therefore, it is expected that the transverse mode along the $`\mathrm{\Gamma }`$N line plays an important role in giving rise to the characteristic pressure dependence of $`T_\mathrm{c}`$.

To clarify the role of the transverse mode along the $`\mathrm{\Gamma }`$N line in more detail we have calculated a quantity $`\alpha ^2(\omega )`$ defined by

$$\alpha ^2(\omega )=\frac{\alpha ^2F(\omega )}{D(\omega )},$$
(10)
where $`\alpha ^2F(\omega )`$ is the spectral function and $`D(\omega )`$ denotes the phonon density of states. We consider that by inspecting the frequency dependence of $`\alpha ^2(\omega )`$ we can discern which phonons make dominant contributions to the dimensionless electron-phonon coupling $`\lambda `$. Fig 8 shows the calculated $`\alpha ^2(\omega )`$ as a function of frequency for three pressures. The peak around 2 THz originates from transverse phonons along the $`\mathrm{\Gamma }`$N line and the peak around 7$``$10 THz from longitudinal phonons along the $`\mathrm{\Gamma }`$H line. As seen from the figure, both the peaks move towards the lower frequency side with decreasing pressure. It should be noted, however, that the magnitude of $`\alpha ^2(\omega )`$ around 2 THz increases remarkably with decreasing pressure whereas the magnitude of $`\alpha ^2(\omega )`$ around 7$``$10 THz is less dependent on pressure. Therefore, we can say again that transverse phonons in the middle of the $`\mathrm{\Gamma }`$N line make a dominant contribution to $`\lambda `$.

Combining all of the above results we conclude that the origin of remarkable increase of $`T_\mathrm{c}`$ of bcc Se with decreasing pressure is mainly attributed to the phonon anomaly (the remarkable frequency softening) in the middle of the $`\mathrm{\Gamma }`$N line.

### C Results for $`\beta `$-Po Se

In this section we calculate the superconducting transition temperature of $`\beta `$-Po Se. To see the pressure dependence of $`T_\mathrm{c}`$ in $`\beta `$-Po Se we have calculated $`T_\mathrm{c}`$ at pressures 103.1 GPa and 118.2 GPa with two sets of lattice constants: one is the lattice constants evaluated by calculation and the other is those determined by experiment and given in Table II. Figure 9 shows the electronic dispersion curves and the density of states calculated for 103.1 GPa.

The calculated $`T_\mathrm{c}`$ are given in Table III together with the electronic DOS at the Fermi level $`N(\epsilon _\mathrm{F})`$, the Hopfield parameter $`\eta `$, the logarithmic average frequency $`\omega _{\mathrm{log}}`$, the average of squared phonon frequencies $`\omega ^2`$ and the electron phonon coupling constants $`\lambda `$. $`T_\mathrm{c}`$ strongly depends on which sets of lattice constants is used. For the lattice constants estimated by calculation’ the magnitude of $`T_\mathrm{c}`$ is larger and increases considerably with decreasing pressure. For lattice constants determined by measurements, on the other hand, the magnitude of $`T_\mathrm{c}`$ is smaller and depends little on pressure.

The logarithmic average frequencies $`\omega _{\mathrm{log}}`$ are larger for the experimental lattice constants. The electron-phonon coupling $`\lambda `$, on the other hand, is larger for the theoretical lattice constants and furthermore depends considerably on pressure, which gives higher and more pressure-sensitive transition temperatures $`T_\mathrm{c}`$ for the theoretical lattice constants.

In order to clarify the origin of the different magnitude and the different pressure dependence of $`T_\mathrm{c}`$ for different sets of lattice constants we have calculated the phonon density of states $`D(\omega )`$, the spectral function $`\alpha ^2F(\omega )`$ and $`\alpha ^2(\omega )`$ defined by Eq. 10. The results are shown in Fig. 10. The magnitude of $`\alpha ^2(\omega )`$ for the theoretical lattice constants is larger than that for the experimental lattice constants throughout almost the whole frequency range. In particular the magnitude of a peak in $`\alpha ^2(\omega )`$ around 2 THz obtained for the calculational lattice constants is remarkably enhanced compared to that obtained for the experimental ones, thus the magnitude of $`\lambda `$ and $`T_\mathrm{c}`$ take large values. For the experimental lattice constants, $`\alpha ^2(\omega )`$ depends little on pressure and hence the magnitude of $`\lambda `$ and $`T_\mathrm{c}`$ are also less dependent on pressure.

Fig. 11 shows the values of $`T_\mathrm{c}`$ calculated for $`\beta `$-Po and bcc Se as a function of pressure. If we adopt the experimental lattice constants for $`\beta `$-Po Se, the superconducting transition temperature $`T_\mathrm{c}`$ is almost pressure independent in the $`\beta `$-Po phase and there is a large jump in $`T_\mathrm{c}`$ at the transition from $`\beta `$-Po to bcc.

## IV CONCLUSION

We have performed FPLMTO calculation for the $`\beta `$-Po and the bcc structures of selenium, and succeeded in reproducing the phase transition from $`\beta `$-Po to bcc as observed by experiments. The obtained pressure dependencies of lattice parameters agree fairly well with the experimental results. The estimated transition pressure is 120 GPa. It improves the previous theoretical calculations, but is still lower than the experimental value 150 GPa.

We have investigated the superconductivity of $`\beta `$-Po and bcc Se by calculating the lattice dynamics and electron-phonon interaction with use of LR-FPLMTO method. For bcc Se we have found that the frequency softening is remarkable for one of the transverse modes in the middle of the $`\mathrm{\Gamma }`$N-line, and this mode exhibits a notable phonon anomaly. The calculated superconducting transition temperature $`T_\mathrm{c}`$ increases considerably with decreasing pressure, which is mainly attributed to the phonon anomaly in the middle of the $`\mathrm{\Gamma }`$N line. In the $`\beta `$-Po structure, on the other hand, $`T_\mathrm{c}`$ is smaller compared to that of the bcc phase and is almost independent of pressure. Finally we predicte a discontinuous jump in $`T_\mathrm{c}`$ at the transition from $`\beta `$-Po to bcc.

###### Acknowledgements.

We thank greatly Dr. S.Yu. Savrazov of Max Planck Institute for providing us with the FPLMTO and LR-FPLMTO program. We are grateful to Prof. Y. Akahama for showing us their experimental results prior to publications. One of the author (M.O.) thanks Prof. M. Shirai for illuminating and valuable discussion about linear-response theory and also Dr. K. Yamaguchi for fruitful discussion about FPLMTO method. This work is partly supported by Grant-in-Aid for COE Reaearch (10CE2004), Grant-in-Aid for Scientific Research (C)(09640433) of the Ministry of Education, Science, Sports and Culture. M.O. is supported by the JSPS Research Fellowships for Young Scientists.


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# First XMM-Newton observations of an isolated neutron star: RXJ0720.4-3125 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).

## 1 Introduction

There is now compelling evidence that the ROSAT source RXJ0720.4-3125, first discovered in a systematic survey of the galactic plane (Haberl et al. 1997), is a nearby isolated neutron star. Its spectrum appears very soft ($`kT_\mathrm{e}80`$ eV), and there is little attenuation of the X-ray flux by interstellar absorption. There is a plausible optical counterpart (Motch & Haberl 1998; Kulkarni & van Kerkwijk 1998), and the measured X-ray to optical flux ratio basically rules out an accreting (low-mass) X-ray binary, or an isolated white dwarf. Perhaps the strongest piece of evidence is the detection of a fairly shallow, quasi-sinusoidal modulation of the X-ray flux, at a period of 8.39 sec (Haberl et al. 1997). The stability of this period, as measured with ROSAT over the period 1993-1996, suggests that we are seeing modulation by the spin of a compact object, most likely a neutron star.

The sinusoidal shape of the modulation in turn suggests that it is due to changing visibility, and possibly limb-darkening effects, of a hot polar cap (or polar caps), against a cooler atmosphere. Such a region could be heated by accretion from the interstellar medium, with the accretion stream focused by a magnetic field of order $`B_{\mathrm{surface}}<10^{10}`$ G (the field can be no stronger, or else it would prevent accretion onto the surface, given the spin period and likely values for the density of the insterstellar medium). Alternatively, the object could be releasing heat from decay of a very strong magnetic field, which would at the same time modulate the heat flow through the atmosphere due to the influence of the field on the thermal conduction in the direction transverse to the field (Greenstein & Hartke 1983).

These issues can be directly addressed by studying both the spin history, as well as the detailed photospheric emission spectrum of the object. With XMM-Newton, we have recently obtained data of superior sensitivity that will allow us to pursue both these possibilities.

In this Letter we present a preliminary analysis of the high-resolution spectrum of RXJ0720.4$``$3125, obtained with the Reflection Grating Spectrometer (RGS; den Herder et al. 2001), which covers the range 5-35 Å at an approximately constant resolution $`\mathrm{\Delta }\lambda =0.05`$ Å. Data were obtained simultaneously with the EPIC focal plane imaging cameras (Turner et al. 2001), of which the PN camera (Strüder et al. 2001) offers the combination of high sensitivity and high time resolution. This latter dataset will be used to investigate the evolution of the spin period. Unfortunately, however, we currently lack the satellite dynamical data to perform an accurate barycentric correction to the photon arrival times, and we defer an accurate measurement of the spin period to a forthcoming paper.

## 2 Photospheric spectroscopy

### 2.1 Data analysis

XMM-Newton (Jansen et al. 2001) observed our target RXJ0720.4$``$3125 on 13 May 2000, during the Calibration/Performance Verification phase of the mission, for a total of 62.5 ksec (continous viewing). The data were processed using the standard RGS pipeline software, provided within the SAS (Scientific Analysis System) package. Reconstructed events are placed on a common dispersion-angle and CCD pulse height scale. Bad pixels are removed from the data, and an exposure map is calculated to correct for the resulting spatial modulation of the sensitivity. Based on the known geometry of the spectrometers, dispersion angles are converted to wavelength (for details of the preflight and in-flight wavelength calibration, we refer to den Herder at al. ). The resulting photon list is four dimensional: each event is labeled with wavelength (or dispersion angle), cross-dispersion coordinate, CCD pulse height, and CCD frame number (time). A spectrum is assembled by imposing a joint spatial/CCD-spectral filter on the data. This filter also effectively selects between spectral orders, which appear offset in dispersion angle/CCD pulse height space. Background is determined from repeating this extraction for a region on the focal plane detector parallel to the source spectrum, but offset in the cross-dispersion direction. The response of the spectrometer associated with the choice of spatial/pulse height filters can be generated automatically from an explicit model for the spectrometer (optics and detectors).

Given the 8.39 sec periodicity of the source, we tried to optimize time resolution and sensitivity of the RGS, in order to perform phase-resolved spectroscopy. In principle, the RGS focal plane CCD detectors can be read out in the cross-dispersion direction in continuous clocking mode. This provides a photon arrival time resolution of $`15`$ msec, but at the expense of the cross-dispersion imaging information. This limits the application of this High Time Resolution mode to bright sources only. On the other hand, the standard readout sequence of the nine CCD chips that make up one focal plane detector requires 5.7 sec, which is too long to allow for a meaningful phase resolution in the case of RXJ0720.4$``$3125. We therefore decided to operate one spectrometer (RGS1) in standard imaging mode (5.7 sec time resolution), while we chose a custom readout sequence for the other spectrometer. We interleaved a readout of CCD chip nr 3 in RGS2 with the sequential readouts of the other chips. This chip covers the approximate wavelength range 24-28 Å, which is therefore read out every 1.1 sec. This compromise between time resolution and spectral coverage was based on the fact that the spectrum appears as a very soft ($`kT_{\mathrm{BB}}80`$ eV) blackbody in the ROSAT PSPC, which we expected to peak around 20 Å in the RGS. In principle, therefore, we can phase resolve the 24-28 Å region of the spectrum. In this paper, however, we will restrict the discussion to the phase-averaged RGS spectrum.

### 2.2 Blackbody fits

Figure 1 shows the spectra from the two RGS’s. Overlaid on the data is a simple blackbody spectrum, which, somewhat suprisingly and disappointingly, turns out to be an acceptable fit to the data. The best fitting parameters for a joint RGS1/2 fit are $`kT_{\mathrm{BB}}=84.2\pm 0.4`$ eV, and a column density of $`N_\mathrm{H}=2.7\pm 0.3\times 10^{20}`$ cm-2. At first sight, one might be tempted to identify coherent features in the post-fit residuals. But careful inspection shows that none of these appear significantly in both spectrometers simultaneously, and so we conclude that the spectrum appears smooth, to within the limits implied by the counting statistics fluctuations in this observation. Based on our experience with similarly smooth continuum spectra in the RGS, we roughly estimate that features with an equivalent width larger than approximately one-fifth of the spectral resolution (or $`W_\lambda >0.01`$ Å) should have been detectable.

The spectrum obtained with the PN camera, although of lower spectral resolution than the RGS spectrum, covers a wider band than RGS, and has higher signal to noise per resolution element, and we use it to investigate possible subtle broad-band deviations from the simple black-body shape. A PN spectrum was accumulated using single-pixel events for which a relatively advanced response matrix exists. From the total exposure of 62.5 ks the last $``$10 ks and some shorter intervals could not be used for the analysis due to strong background flaring which saturated the data handling system. The total average source count rate is 6.1 counts s-1 (not yet corrected for deadtime). The spectrum was satisfactory fit with an absorbed blackbody model. The best fit parameters are a column density of $`N_\mathrm{H}=5.8\pm 0.4\times 10^{19}`$ cm-2, and a temperature of $`kT_{\mathrm{BB}}=86.0\pm 0.3`$ eV with formal 1$`\sigma `$ errors. The column density is a factor of two lower than derived from the ROSAT PSPC spectrum by Haberl et al. (1997), which is probably caused by calibration uncertainties at the very low energies in both instruments. There is also a formal discrepancy between the column densities measured with RGS and PN, probably due to the fact that RGS is less sensitive to small column densities, and the presence of a small remaining calibration uncertainty around the O K edge in RGS. Fixing the column density at the best fitting PN value would slightly increase the RGS blackbody temperature, to $`kT_{\mathrm{BB}}=89.2\pm 0.4`$ eV.

A combined fit of the RGS, EPIC-PN, and ROSAT PSPC spectra is shown in Figure 2. Both RGS spectra are superimposed, and all spectra have been rebinned such that each spectral bin contains at least 20 counts. The best fit column density and temperature are $`N_\mathrm{H}=6.0\pm 0.4\times 10^{19}`$ cm-2 and $`kT_{\mathrm{BB}}=86.2\pm 0.3`$ eV, and these values are dominated by the PN spectrum due to its high statistical quality. The absolute normalizations are still preliminary as accurate exposure and deadtime calculations are not finalized yet. Residuals in the PN fit around 0.28 keV are caused by inaccurate filter transmission data near the carbon K-edge of the thin filter.

### 2.3 Neutron star atmospheres

We also applied neutron star atmosphere models to the RGS and PN data. The X-ray spectra emitted by strongly magnetized atmospheres should exhibit a number of spectral features. First of all, there are electron and proton cyclotron resonances, at energies of $`E_{\mathrm{B}_\mathrm{e}}=11.6B_{12}`$ keV and $`E_{\mathrm{B}_\mathrm{p}}=6.3B_{12}`$ eV, respectively, where $`B=B_{12}10^{12}`$ G is the neutron star surface magnetic field (cf. Pavlov et al. 1995; Zane et al. 2000). Absence of any significant absorption features in the RGS spectra in the $`0.351.25`$ keV range would appear to exclude magnetic fields of $`B(0.32.0)\times 10^{11}`$ and $`(0.52.0)\times 10^{14}`$ G. Similarly, we do not detect a significant cyclotron emission feature, such as has been predicted by Nelson et al. (1993), for a Coulomb heated neutron star atmosphere. We note that these conclusions are relatively robust, because cyclotron features are expected to appear in the spectrum regardless of the surface composition, assuming that the atmosphere is not predominantly neutral (which may be the case for very strong fields).

As far as atomic transitions are concerned, their energies and shapes are of course strongly dependent on the conditions in the atmosphere, and our non-detection of any strong spectral features can therefore only place model-dependent constraints on the stellar parameters. Roughly speaking, there are four possible classes of atmospheric models: those with, and without a strong magnetic field, and those of pure hydrogen composition as opposed to metal-enriched or even pure metal composition. We regard any predictions with respect to either of these parameters as sufficiently uncertain that it makes sense to compare our spectrum to predictions for all four cases.

We start with pure hydrogen atmospheres. At temperatures below $`10^6`$ K, the spectra of magnetized hydrogen atmospheres have pronounced features in the soft X-ray range due to bound-bound transitions in the hydrogen atom (Pavlov & Zavlin 2001). The energy of the strongest transition is estimated by the formula $`E0.052+0.009\mathrm{ln}B_{12}+0.006B_{12}`$ keV. This excludes magnetic fields of $`B>4\times 10^{13}`$ G. On the other hand, fits with hydrogen atmosphere models for $`B<10^{10}`$ G and $`B=10^{11}10^{13}`$ G (which have no discrete structure in our band) require a surface temperature of $`3\times 10^5`$ K, significantly lower than that given by the blackbody fit. However, the shapes of these very low or high B-field atmospheric spectra are sufficiently similar to blackbodies (of very different effective temperature, however) that we cannot distinguish between blackbody and hydrogen atmosphere models on statistical grounds.

Low-field models with significant metal abundance (either solar abundances, or pure iron) do not fit the data because of the strong atomic absorption features in the spectra (Rajagopal & Romani 1996; Zavlin et al. 1996). The case of strongly magnetized metal-enriched atmospheres is more difficult to assess due to the relative scarcity of relevant calculations. The strongly magnetized pure Fe spectra presented by Rajagopal et al. (1997) show significant absorption structure in the RGS band (for sufficiently high $`T_{\mathrm{eff}}`$ that the radiation is detectable), but the structure may be subtle enough (dense, and small contrast) that it may not be easy to detect in data of finite resolution and statistical quality. We regard the absence of strong features in our spectrum as inconclusive in this respect.

## 3 The X-ray pulsation

We have accumulated counts from the EPIC-PN detector over the energy ranges 0.1–0.4, 0.4–0.8 and 0.8–1.2 keV and phase-averaged them over 42 phase intervals on the 8.391 sec ephemeris of Haberl et al. (1997). We show the intensity curve in the 0.1–1.2 keV energy band together with the hardness ratio (soft/medium) in Figure 3. Because of its poorer time resolution we have not used the EPIC-MOS data.

The general shape of the phased intensity curve is similar to that found by Haberl et al. (1997) although the uncertainties are smaller. It appears approximately symmetrical and sinusoidal; the amplitude is $`15`$%. Very interestingly, the hardness ratio is also seen to vary, in the sense that it is softest around flux maximum, but the amplitude is smaller ($`10`$%). The phasing of the hardness ratio curve is slightly but significantly earlier than the intensity curve. A cross-correlation of the two curves indicates that the phase difference between maximum intensity and maximum hardness is $`\mathrm{\Delta }\varphi =0.048`$.

Because of the uncertainty in absolute timing for our data, we are currently unable to refine the ephemeris to the level required to discern any changes in the period of the X-ray pulsation with respect to the period as measured with ROSAT. A Fourier analysis of the data using an arbitrary starting time yields only one significant period, at 8.3912 sec, consistent with that reported by Haberl et al. (1997).

The high S/N ratio of the X-ray pulsation in these data provides the opportunity for a more detailed modeling of the angular and spatial distribution of the radiation than was possible from the ROSAT data, and this analysis will be presented in a companion paper (Cropper et al. 2001).

## 4 Conclusions

We present the atmospheric spectrum of the isolated neutron star RXJ0720.4$``$3125, as measured with the RGS and EPIC-PN instruments on XMM-Newton. We find that the spectral shape is smooth, without evidence for strong spectral features. The absence of electron or proton cyclotron resonances in the RGS band would appear to exclude average surface magnetic field strengths of $`B(0.32.0)\times 10^{11}`$ and $`(0.52.0)\times 10^{14}`$ G. The implications of the apparent absence of atomic transitions are strongly model dependent, and we can therefore not rule out either a pure hydrogen atmosphere or a metal-rich atmosphere, if the magnetic field strength satisfies certain restrictions.

###### Acknowledgements.

The Columbia group is supported by the US National Aeronautics and Space Administration. We gratefully acknowledge comments from the referee, George Pavlov.


text:
# I Introduction

## I Introduction

In the early 1960’s single j shell calculations in the f7/2 region were performed by McCullen, Bayman, and Zamick (MBZ)  and Ginnocchio and French. In these calculations the two body matrix elements were taken from experiment. However the T=0 neutron proton spectrum in 42Sc was not well determined. Calculations with correct T=0 matrix elements were later performed by Kutschera, Brown, and Ogawa.

In single j shell calculations the energy levels and column vectors are unchanged when protons and neutron holes are interchanged. This is known as cross conjugate symmetry. For example in the $`f_{7/2}`$ shell 43Sc (2 neutrons - one proton) and 53Fe (2 proton holes - neutron holes) are cross conjugate pairs. It was noted by MBZ  that the nucleus 48Ti is self-conjugate under this transformation. Thus if the wave function is written as

$$\psi =\mathrm{\Sigma }D(J_P,J_N)[(j_\pi ^2)^{J_P}(j_\nu ^2)^{J_N}]^J$$
(1)
for a given state either $`D(J_P,J_N)=+D(J_N,J_P)`$ (even signature) or $`D(J_PJ_N)=D(J_N,J_P)`$ (odd signature).

The E2 matrix element from a state of even signature to that of odd signature is proportional to $`(e_p+e_n)`$ where $`e_p`$ and $`e_n`$ are the effective E2 charges. Between states of the same signature the matrix element is proportional to $`(e_pe_n)`$. Thus one expects large E2 transitions between states of opposite signatures. Note that static quadrupole moments in this simple model are proportional to $`(e_pe_n)`$ and are thus not collective.

Another selection rule concerns the beta decay from the $`6_1^+`$ state of 48Sc (the isospin partner of a T=3 state in 48Ti) to $`6^+`$ states in 48Ti - namely that the matrix element vanishes to final states of even signature.

Since in this model there are no two body matrix elements between states of even signature and odd signature there need not be any level repulsion. Indeed the $`6_1^+`$ and $`6_2^+`$ are very close in energy both experimentally and in single j shell calculations. However when more than one shell is involved, i.e. configuration mixing, the whole concept of cross conjugate symmetry breaks down. One can have mixing of what were dominately even signature and odd signature states. Do we still get a nearly degenerate $`6^+`$ doublet? What happens to the selection rules? We will consider these questions in the next section.

## II Calculation

We present detailed results for the properties of the $`6_1^+`$ and $`6_2^+`$ states in 48Ti in Table I. We give the energies, the energy splittings, the magnetic moments, the electric quadrupole moments, the B(E2) rates from the $`6^+`$ states to the $`4_1^+`$ state, and the values of B(GT) from the beta decay of the $`6^+`$ ground state of 48Sc to the two $`6^+`$ states in 48Ti. For the electic quadrupole properties we use effective charges of 1.5 for the protons and 0.5 for the neutrons. We do not use renormalized Gamow-Teller operators although an argument can be made that the transitions rates should be multiplied by about 0.5.

We first present results of a single j shell calculation (j=f7/2) in which the two body matrix elements are taken from the spectrum of 42Sc, for which the excitation energies of the J=1 to J=7 states are respectively 0.6110 MeV, 1.5863 MeV, 1.4904 MeV, 2.8153 MeV, 1.5101 MeV, 3.242 MeV, and 0.6163 MeV.

We then perform calculations with the FPD6 interaction in which up to t particles are excited from f7/2 to higher shells. We first give results for t=0. This is the same space as the one in which the spectrum of 42Sc is used as input. The results however are qualitatively different because the interaction is different. We then study the effects of configuration mixing at the t=1 and t=2 levels for the electromagnetic and weak properties and we also perform a t=3 calculation for the energy splitting of the two $`6^+`$ states.

Let us first compare the two t=0 calculations. We see that there is a qualitative difference. In the calculation in which matrix elements are taken from experiment, the $`6_1^+`$ state has the odd signature. This is evident from the fact that the Gamow-Teller matrix element to this state is not zero. and the B(E2) from this state to the $`4_1^+`$ state which has even signature is strong. The $`6_2^+`$ state in this calculation has even signature - the value of B(GT) to this state from the 48Sc($`6_1^+`$) beta decay is zero and the B(E2) to the $`4_1^+`$ state is very weak.

Just to clarify the E2 rules, note that the J=$`0_1^+`$ state necessarily has even signature. The sequence of B(E2)’s is then $`0_1`$ (even) $``$ $`2_1`$ (odd) $``$ $`4_1`$ (even) $``$ $`6_1`$ (odd). Thus when the matrix elements are taken from the spectrum of 42Sc in a single j shell calculation, the strong B(E2) sequence is $`0_12_14_16_1`$.

When the FPD6 matrix elements are used in a t=0 calculation B(GT) to the second $`6^+`$ state vanishes, and B(E2) from the second $`6^+`$ state to the $`4_1^+`$ is the strong one. Thus it is clear that with FPD6 t=0 the order of the $`6^+`$ states is the reverse of that when the spectrum of 42Sc is used as input. For FPD6, the $`6_1^+`$ state has even signature and the $`6_2^+`$ state odd signature.

When configuration mixing is introduced the states no longer have definite signature. What now? We first look at the $`6_2`$-$`6_1`$ energy splitting. We now have level repulsion so it is not clear if the energy splitting will continue to be small.

For t=0,1,2, and 3 using the FPD6 interaction  the calculated splittings are respectively 0.076, 0.156, 0.229 and 0.161 MeV. The splitting continues to be small despite the level repulsion and indeed the t=3 result agrees well with the experimental value of 0.175 MeV.

Let us now consider B(E2) and B(GT). As we go from t=0 to t=2 there is no change in the qualitative fact that B(E2) $`6_24_1`$ is much stronger than B(E2) $`6_14_1`$. The t=0 results for $`6_14_1`$ $`6_24_1`$ are 0.935 and 43.54 $`e^2fm^4`$, while for t=1 they are 26.63 and 53.07 $`e^2fm^4`$ and for t=2 they are 16.13 and 65.56 $`e^2fm^4`$. We emphasize that these results are in qualitative disagreement with the single j shell calculation using matrix elements taken from experiment. For that calculation the B(E2) from the $`6_1^+`$ state to the $`4_1^+`$ is the strongest. We will discuss the expermential situation later.

Let us now look at B(GT) from the $`6_1^+`$ state of 48Sc to the $`6^+`$ states in 48Ti. Here the evaluation with increasing t is different than in was for B(E2). For FPD6 at the t=0 level the B(GT) to the $`6_1^+`$ state is zero because in this calculation the $`6_1^+`$ state has even signature. However at the t=2 level, we find a reversal with B(GT) to the $`6_1^+`$ state larger than to the $`6_2^+`$ state. The respective values are 0.09559 and 0.01104.

The fact that the value of B(GT) is larger to the $`6_1^+`$ state is in agreement with experiment. The experimental values are log ft = 5.563 to the $`6_1^+`$ state and log ft = 6.010 to the $`6_2^+`$ state. The difference is in log ft is 0.447. The calculated difference from Table I (t=2) is 0.938. But the results seem to be changing rapidly with t.

Getting back to the B(E2)’s, unfortunately they are poorly known. For the decay $`6_14_1`$ the uncertainty is very large. $`0.221psT_{1/2}8.9ps`$ while for $`6_24_1`$ we have $`1.4psT_{1/2}2.4ps.`$ Clearly it would be of great interest to have better measurement.

## III A quasi-rotational picture- Static properties

What appears to be emerging as we increase the configuration space is that we are approaching but not fully reaching a situation where a rotational description can be used. In particular it is useful to consider the K quantum numbers. It would appear that the $`6_2^+`$ state can best be described as belonging to a ground state band where the dominant quantum number is K = 0. The other members would be $`0_1^+`$, $`2_1^+`$ and $`4_1^+`$ states The $`6_1^+`$ would then have a higher K value.

This is supported by the beta decay data. In 48Sc we have an odd proton in a K=1/2 state while the odd neutron would be in K=7/2. From this we could form K=3 or 4. For allowed Gamow-Teller transitions $`\mathrm{\Delta }K=\pm `$1 or 0 so a transition to a K=0 state is forbidden. Amusingly then what starts out as a single j shell selection rule (signature) changes in a K selection rule.

Let us consider the static quadrupole moments. As we increase t from 0 to 2 the value of $`Q(6_2^+)`$ changes from -0.892 to - 23.31 to -26.15 $`efm^2`$. The large negative Q is consistent with a prolate intrinsic quadrupole moment

$$Q=\frac{(3K^2J(J+1))Q_0}{(2J+3)(J+1)}$$
(2)
For K=0 J=6 we get Q=-6/13 $`Q_0`$.

The values for Q for the $`6_1^+`$ state for t=0,1, and 2 are respectively -2.176 to 21.34 to 25.42 $`efm^2`$. The final value is almost equal but opposite to the quadrupole moment for the $`6_2^+`$ state. It probably corresponds to an oblate state but the K quantum number is difficult to ascertain.

However the magnetic moment of the $`6_2^+`$ state does not fit a pure K=0 picture. In that picture $`\mu `$=6 Z/A =2.75nm but the calculated values for t=0,1, and 2 respectively are 3.326, 7.392, and 7.451 nm,. Hence even if the $`6_2^+`$ state is dominately a K=0 state there must be higher K admixtures.

Note that for the $`6_1^+`$ state $`\mu `$ changes from 3.326 to -1.332 to -1.914 nm as we increase t from 0 to 2.

In closing we repeat the fact that there are qualitative as well as quantitative differences between single j shell calculations in which the matrix elements are taken from experiment and those in which configuration mixing is included. In the former it is the $`6^+`$ state which has the largest B(E2) to the $`4_1^+`$ state which has the largest GT matrix element from the J=6$`{}_{1}{}^{}{}_{}{}^{+}`$ in 48Sc. In the latter it is the state with the smallest B(E2) to the $`4_1^+`$ state which has the largest GT matrix element. In the former calculation it is the 6$`{}_{}{}^{+}{}_{1}{}^{}`$ state which has the strongest B(E2) while in configuration mixing it is 6$`{}_{}{}^{+}{}_{2}{}^{}`$.

However there is a point of agreement. In both calculations the near degeneracy of the 6+ states in maintained. This is somewhat of a surprise because in configuration mixing, there should be level repulsion.

This work was supported by the U.S. Dept. of Energy under Grant No. DE-FG02-95ER-40940 and one of us by a GK-12 NSF9979491 Fellowship(SJQR).

References

1. B.F. Bayman, J.D. McCullen and L. Zamick, Phys Rev Lett 10, (1963) 117
2. J.D. McCullen, B.F. Bayman, and L. Zamick, Phys Rev 134, (1964) 515; “Wave Functions in the 1f7/2 Shell”, Technical Report NYO-9891
3. J.N. Ginocchio and J.B. French Phys. Lett 7, (1963) 137
4. W. Kutschera, B.A. Brown and K. Ogawa Riv. Nuovo Cimento 1, (1978) 12
5. W.A. Richter, M.G. Van der Merwe, R.E. Julies and B.A. Brown, Nucl. Phys. A253, (1991) 325
6. T.W. Burrows, Nuclear Data Sheets 68, (1993) 1


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# References

UNIL-IPT-00-26

hep-ph/0011105

November 2000

Primordial magnetic fields from inflation???111Contribution to the Proceedings of the Conference on Cosmology and Astroparticle Physics CAPP2000, July 2000, Verbier, Switzerland.

Massimo Giovannini 222Email:massimo.giovannini@ipt.unil.ch and Mikhail Shaposhnikov333Email: mikhail.shaposhnikov@ipt.unil.ch
Institute of Theoretical Physics
University of Lausanne
CH-1015 Lausanne, Switzerland

## Abstract

In this note we argue that the breaking of conformal invariance because of the coupling of a charged scalar field to gravity is not sufficient for the production of seed galactic magnetic fields during inflation.

Since the problem of long ranged magnetic fields is well known and is thoroughly discussed in the literature (for a very recent review see ) we are not going to describe it here. We will instead concentrate on the recent controversy concerning the question of production of primordial seed magnetic fields from scalar field fluctuations during inflation.

The original idea, due to Turner and Widrow , can be formulated as follows. While the coupling of electromagnetic field to the metric and to the charged fields is conformally invariant, the coupling of the charged scalar field to gravity is not. Thus, vacuum fluctuations of the charged scalar field can be amplified during inflation over super-horizon scales, leading, potentially to non-trivial correlations of the electric currents and charges over cosmologically interesting distances. The fluctuations of electric currents, in their turn, may induce magnetic fields through Maxwell equations at the corresponding scales. The role of the charged scalar field may be played by the Higgs boson which couples to the hypercharge field above the electroweak phase transition. The generated hypercharged field is converted into ordinary magnetic field at the temperatures of the order of electroweak scale.

This suggestion was further investigated in  for the standard electroweak theory with a conclusion that large scale magnetic fields can be indeed generated. These estimates were challenged in , where the computation similar to  has been carried out, but with the adequate treatment of kinetics of the hot plasma and realistic dependence of electric conductivity on the temperature. Moreover, in  the accurate expression for the amplified currents has been derived without the use of WKB approximation (which has been assumed in ). The inclusion of these effects changed the estimates of  to a level not sufficient for seeding of the galactic magnetic fields.

Very recently, a new proposal, also based on inflation, was put forward  (see also ). The authors use the fact that during the exponential expansion of the Universe the long ranged fluctuations of the charged scalar field are amplified. This leads to the mass generation for the vector field and, therefore, to the breaking of U(1) symmetry. The inflationary phase is then replaced by a radiation dominated stage of expansion, and the scalar field fluctuations relax to zero, leading to the restoration of the U(1) symmetry. In Ref. it was claimed that the abrupt change of the mass of the photon at the end of the inflationary stage results in production of magnetic fields which may be sufficiently large to seed the galactic magnetic fields, and in ref.  it was claimed that the coherent oscillations of the charged scalar field during preheating lead to the similar effect.

In the conformal time coordinate $`\tau `$, the authors of  write the evolution equation of the fluctuations of the gauge fields as:

$$\left(_\tau ^2+\stackrel{}{k}^2+e^2a^2\rho ^2\right)A_i(\stackrel{}{k},\tau )=0,$$
(1)
where $`e`$ is the charge of scalars, $`a`$ is the scale factor, $`\rho ^2`$ is the magnitude of the scalar field fluctuations (computed in the unitary gauge), and $`A_i(\stackrel{}{k},\tau )`$ is the Fourier harmonic of the vector field. Taking a step-function approximation for the change of the scalar field fluctuations the authors of  found that the resulting spectrum of the generated field strengths is approximately $`B_ll^1`$, where $`l`$ is the relevant coherence scale. In ref. an oscillating behaviour of the scalar field was assumed.

Our main objection to the analysis of refs.  is that Eq. (1) disregards dissipative effects that are crucially important for the generation of magnetic fields and charge density fluctuations. Though the importance of dissipation was mentioned in refs. , it was not taken into account in computation of amplification of gauge field fluctuations. While in de Sitter stage of expansion one can assume that the equations of motion in the vacuum are adequate, they are certainly not true in radiation dominated epoch containing a plasma of charged particles. In particular, these equations are not correct during the preheating stage, where charged scalars are copiously produced simply because of their self-interaction. They are also not true right after inflation, since the change of the gravitational background leads to creation of charged scalar particles. In the media, containing charged particles, the change of vector potential gives rise to electric fields that accelerate particles, leading, ultimately, to damping effects. A phenomenological way444A more rigorous treatment, based on the Landau-Vlasov kinetic equation, is discussed in . to incorporate the damping effects is to add to the left-hand side of Eq. (1) a damping term

$$\sigma a_\tau A_i(\stackrel{}{k},\tau ),$$
(2)
where $`\sigma `$ is a plasma conductivity. The lower limit on the conductivity can be established simply by the counting of the number of scalar particles produced during inflation and is given by equations (5.8) and (B.23) of Ref. , which lead to $`\sigma \frac{H}{\alpha }`$, where $`H`$ is the Hubble constant during inflation and $`\alpha `$ is the fine structure constant. One can check that that the damping term is greater than the one with the second derivative, so that the damping (rather than amplification!) of the gauge field fluctuations is given by

$$A_i(\stackrel{}{k},\tau )=\mathrm{exp}\left(_{\tau _0}^\tau 𝑑\tau \frac{e^2a^2\rho ^2}{\sigma a}\right)A_i(\stackrel{}{k},\tau _0),$$
(3)
rather than what was found in Refs.. Here $`A_i(\stackrel{}{k},\tau _0)`$ is the typical gauge field fluctuation at the end of inflation.

The effect of the conductivity is crucial exactly because the fluctuations of the massive vector field do not grow during inflation and in fact they are smaller than the ones of a free massless vector field that couples to gravity in a conformally-invariant way. This follows from the analysis of the correlation functions of the magnetic fields during the de Sitter phase, based on eq. (1),

$$B_i(\stackrel{}{x},\tau )B_j(\stackrel{}{y},\tau )=d^3k\tau P_{ij}(k)H_\mu ^{(1)}(k\tau )H_\mu ^{(2)}(k\tau )e^{i\stackrel{}{k}(\stackrel{}{x}\stackrel{}{y})},$$
(4)
where

$$P_{ij}(k)=\frac{k^2}{32\pi ^2}\left(\delta _{ij}\frac{k_ik_j}{k^2}\right),$$
(5)
and $`H_\mu ^{(1)}(k\tau )=H_{\mu }^{(2)}{}_{}{}^{}(k\tau )`$ are the Hankel functions of first and second order. As a consequence the spectrum of magnetic fields (in terms of the length scale $`l`$) is of the form $`B_ll^\nu `$ where $`\nu =2+𝒪(\frac{e^2}{\lambda })>2`$. Thus, the amplitude of the magnetic field, created by this mechanism, is too small on cosmological distances.

We thank Tomislav Prokopec and Ola Törnkvist for helpful discussions.


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# Lithium-Beryllium-Boron and Oxygen in the early Galaxy

## 1 Introduction

Lithium-Beryllium-Boron take a special status in the general framework of nucleosynthesis. These nuclei, are indeed of exceptional fragility and they are destroyed in stars above about 1 million degrees. The main formation process available is spallation, i.e. fragmentation of medium light isotopes (CNO) leading to lighter species as $`{}_{}{}^{6}Li`$, $`{}_{}{}^{7}Li`$, $`{}_{}{}^{9}Be`$, $`{}_{}{}^{10}B`$ and $`{}_{}{}^{11}B`$. The physical parameters of the spallation mechanism are fourfold: i) the production cross sections as a function of energy are fairly well measured in the laboratory ii) the source composition of the energetic component ii) the associated (injection) energy spectrum iv) the target composition. In the following, we describe the two reverse spallative processes able to produce LiBeB and we confront them to observational constraints. We show how the relation between oxygen and iron, in the halo phase is determining to discriminate between the two processes.

## 2 Spallation processes and astrophysical sites

The pioneering article of Meneguzzi, Audouze and Reeves (1971) offered the first quantitative explanation of the local abundances of LiBeB, at a time when only cumulated abundances in the solar system were available. The standard Galactic Cosmic Rays (GCR), essentially composed of fast protons and alphas collide with CNO nuclei sitting in the interstellar medium to yield measured LiBeB abundances. But the observed isotopic ratios of Li and B were not reproduced. A stellar source of $`{}_{}{}^{7}Li`$ was made necessary. For $`{}_{}{}^{11}B`$ a complementary had hoc spallative source of low energy was invoqued.

Introducing the time parameter, i.e. taking into account the fact that the amount of CNO varies in the ISM as well as the flux of cosmic rays (protons and alphas), presumably like the rate of supernovae, itself responsible for the increment of metallicity, leads to the following evolution: the abundance of a given light element increases like the square of the CNO abundance (or as a good approximation to O). Thus according to the classical tradition in galactic evolution, the production of LiBeB by the GCR is called ”secondary”.

In the nineties, measurements of Be/H and B/H from KECK and HST, together with \[Fe/H\] in low metallicity halo stars came to set strong constraints on the origin and evolution of LiBeB isotopes. The evolution of BeB was suddenly uncovered over about 10 Gyr, taking \[Fe/H\] as an evolutionary index. The linearity between Be, B and iron came as a surprise since a quadratic relation was expected from the standard GCR mechanism. It was a strong indication that the standard GCRs are not the main producers of LiBeB in the early Galaxy. A new mechanism of primary nature (production rate independent of the interstellar metallicity, i.e. BeB abundances prop to O) was required to reproduce these observations: it has been proposed that low energy CO nuclei ( a few tens MeV/n) produced and accelerated by massive stars (WR and SN II in superbubbles, i.e. cavities in the interstellar medium excavated by the winds and explosion of massive stars) fragment on H and He at rest in the ISM. This low energy component (LEC) has the advantage of coproducing Be and B in good agreement with the ratio observed in Pop II stars (Vangioni-Flam et al 2000 and Ramaty et al 2000).

The term ”metallicity”, up to now has been ambiguously defined. In fact, all the above argumentation assumes that CNO/Fe is constant at \[Fe/H\] less than -1. Since oxygen is the main progenitor of BeB, the apparent linear relation between BeB and Fe could be misleading if O was not strictly proportional to Fe. Thus the pure primary origin of BeB in the early Galaxy could be questionned.

If O/Fe is constant, the GCR process is unsignificant due to the paucity of the ISM in CNO in the halo phase. The LEC process is obviously predominent, since it is free from the ISM metallicity, relying on freshly synthesized He, C, and O. Progressively, following the general enrichment of the ISM, GCR gain importance. Neutrino spallation plays its marginal role, increasing the abundance of $`{}_{}{}^{11}B`$.

Recent observations of Israelian et al (1998) and Boesgaard et al (1999) (IB) showing a neat slope in the O-Fe plot have seeded a trouble. If they are verified, the whole interpretation has to be modified, giving a larger role to the secondary process in the halo phase (Fields and Olive 1999). Nevertheless, the primary component is also required in the very early Galaxy. However these observations are considered as controversial, and the whole session is centered on this point. What is the right O-Fe correlation? This point is crucial to translate the Be, B-Fe relations into B, Be-O ones. In the IB observations, \[O/Fe\]= -0.35 \[Fe/H\], and consequently log (Be/H) is proportional to 1.55 \[O/H\]. Fields and Olive (1999) use this relation to rehabilitate the classical standard GCR as the progenitor of LiBeB. But, beyond the observational questioning, this scenario meets with theoretical difficulties. The energy cost to produce a single Be nucleus is unfavorable but not prohibitive since this cost is plagued by large uncertainties (Fields et al 2000). The main difficulty is that the stellar supernova yields integrated in a galactic evolutionary model cannot fit the new O/Fe data (F. Matteucci this meeting). Moreover, the observational \[$`\alpha `$,/Fe\] vs \[Fe/H\] where $`\alpha `$ = Mg, Si, Ca, Ti show a plateau from \[Fe/H\] = -4 to -1. It would be surprising that oxygen does not follow the Mg, Si and Ca trends since all these nuclei are produced by the same massive stars. If the trend expressed in this meeting, namely that \[O/Fe\] is approximatively constant or slightly varying in the halo phase is confirmed, then the theoretical situation is clarified and the primary component made necessary in the early Galaxy, until at least \[Fe/H\]= -1.

## 3 Conclusion

The synthesis of LiBeB in the halo proceeds through nuclear spallation, essentially by the break up of oxygen and the $`\alpha +\alpha `$ reaction. The observed relation between BeB and Fe has to be translated through the O - Fe relation into a BeB - O which is representative of the relevant physical production process. And then the observational O - Fe relation is determining. (except if Be, B and O are measured simultaneoulsy in stars (A.M. Boesgaard and K. Cunha, this meeting). Anyway the primary component is required in the halo phase, then afterwards the secondary process takes over; the question is therefore at which metallicity the transition occurs, the answer depends of the behaviour of \[O/Fe\]. The ideal test of the scenarios would be to get the evaluation of O, Fe, Mg Be, B, Li abundances in the same stars. Impressive progress are waited from the VLT. Gamma ray line astronomy, through the european INTEGRAL satellite, to be lauched in 2002, will help to constrain the energy spectrum and intensity of LEC.


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# High-resolution X-ray spectroscopy and imaging of supernova remnant N132DBased on observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member States and USA (NASA)

## 1 Introduction

N132D, one of the brightest soft X-ray sources in the Large Magellanic Cloud (LMC), was identified as a Type II supernova remnant (SNR) by Westerlund & Mathewson (westerlund66 1966). The high velocities of the oxygen-rich (O-rich) ejecta near the centre of the remnant were first detected by Danziger & Dennefeld (danziger76 1976) and later measured precisely by Morse et al. (morse95 1995). The fast moving ejecta is believed to originate from a core collapse supernova (SN) of a massive star. Blair et al. (blair00 2000) have recently performed a thorough optical and UV study of N132D using the Hubble Space Telescope (HST). With the exceptionally high spatial resolution of the HST, they were able to distinguish between SN ejecta and swept-up interstellar matter (ISM). Observing a knot on the northwestern rim of the remnant, they found elemental abundances that agree fairly well with those previously obtained from X-ray observations of the entire remnant (Hughes et al. hughes98 1998; Favata et al. favata98 1998), and which are also consistent with the mean LMC abundances. In the ejecta, on the other hand, only C, O, Ne, and Mg could be detected in the optical/UV spectra. The absence of O-burning elements, such as Si, S, and Fe, in the ejecta has led Blair et al. (blair00 2000) to suggest that N132D may be a product of a Type Ib SN explosion.

N132D was first observed in the X-rays with the Einstein Observatory (Mathewson et al. mathewson83 1983). Using the spectrometers on board Einstein, Hwang et al. (hwang93 1993) detected individual emission lines of O7+, O6+, Ne9+, Ne8+, and Fe16+. Comparing with the ROSAT images, Morse et al. (morse95 1995) found little overlap between the optical and soft X-ray emitting regions. The X-ray emission seemed to come from a large shell of shocked ISM gas (see also Williams et al. williams99 1999), which is also the source of strong synchrotron radio emission (Dickel & Milne dickel95 1995). Hughes et al. (hughes98 1998) fitted the ASCA CCD spectrum of N132D, obtaining mean LMC abundances, which further suggested that the X-rays in the remnant are predominantly emitted by shocked ISM.

In this work, we present the X-ray spectrum of N132D measured with the Reflection Grating Spectrometers (RGS), complemented by the images taken with the European Photon Imaging Cameras (EPIC), both on board XMM-Newton. Owing to the uniquely high dispersion of the RGS, almost all of the spectral features emitted by this extended ($``$120″) source are resolved. Along with the RGS observation of 1E0102.2$``$7219 in the Small Magellanic Cloud (Rasmussen et al. andy01 2001), these are the first highly resolved X-ray spectra of extended SNRs.

## 2 Observation and Data Reduction

The XMM-Newton X-ray observatory (Jansen et al. jansen01 2001) incorporates a payload with two identical high-resolution RGS spectrometers (den Herder et al. jwdh01 2001) and three EPIC cameras (Turner et al. turner01 2001; Strüder et al. struder01 2001). The spectroscopic foci are separate from the telescope foci, where the cameras are located, allowing the cameras and the spectrometers to operate simultaneously. N132D was observed by XMM-Newton as part of the Performance Verification program during May, 2000. The RGS data were acquired with an effective exposure time of 53 ksec for each spectrometer. The EPIC-MOS cameras were operated with the medium filter in place, giving effective exposure times of 18 and 21 ksec. The EPIC-PN camera was operated in full-frame mode using the medium filter for an effective exposure time of 23.2 ksec.

The RGS data were processed using custom software developed at Columbia University. The background subtracted CCD events were plotted in dispersion versus pulse-height space to separate the spectral orders. An especially large (cross–dispersion) spatial extraction of 135″ was required in order to cover the extended remnant. In order to determine the flux and provide the channel-to-wavelength transformation, the count-rate spectra were folded through the response matrices specifically generated for this observation, utilizing the ground calibration (Rasmussen et al. andy98 1998). This entire procedure was performed separately for each spectrometer and for first and second orders. Note that N132D’s large angular size and velocity structure tend to broaden the spectral features irregularly, thus, preventing accurate wavelength measurements of individual lines. Fortunately, this does not impede the line identifications.

The reduction of raw EPIC-MOS event lists, which was performed using the standard Science Analysis Software, involves the subtraction of hot, dead, or flickering pixels, as well as removal of events due to electronic noise. EPIC-MOS images of the whole remnant were extracted using events with pattern 0 - 12 only. EPIC-PN data was reduced according to standard procedures. N132D covered the CCD chips 4 and 7, which required dedicated individual corrections. For the EPIC-PN images, areas of 44$`\times `$52 pixels were extracted. The extraction area was adaptively increased around each pixel to contain at least 200 single-pixel events in the energy range of 4.4 - 10 keV. In order to get reliable statistics for the spectral fits, the data were rebinned to 0.16 keV bins.

## 3 Results

### 3.1 RGS spectrum

The total RGS spectrum of N132D is plotted in Fig. 1. The data from the first and second orders in both RGS have been combined in order to improve the statistical reliability. The line identifications are presented in Table 1 for the strongest lines in accordance with the peak labels in Fig. 1. For blends, only the dominant contributing lines are given in the table. Lines of C, N, O, Ne, Mg, Si, S, and Fe are unambiguously detected in the spectrum; the strongest lines originating from K-shell O and Ne, and L-shell Fe. The ratio of the strong Fe16+ lines at $``$ 15 and 17 Å seem to indicate that the iron has equilibrated. At least six consecutive charge states of iron, namely Fe16+ \- Fe21+, are observed. Fe22+ might also be present in the 11.75 Å blend (label 8). This wide range of Fe charge states indicates an electron temperature ($`kT_\mathrm{e}`$) range of 0.2 - 1 keV in collisional equilibrium (Mazzotta et al. mazzotta98 1998). The absence of Fe23+, which would have produced strong lines at $``$ 10.6 and 11.2 Å, provides the upper limit for the temperature, whereas the lower limit is not well constrained as charge states lower than Fe16+ do not regularly emit X-rays. However, line emission from Fe24+ is detected with EPIC-PN as discussed below.

Modeling the profiles and fluxes of the individual spectral lines in the RGS spectrum is a rather difficult task. The line profiles are correlated with the shape of the remnant, the velocity broadening, and the point spread function of the instrument (telescope + spectrometer). The fact that the former two effects may strongly depend on the ion species makes this problem especially challenging. Therefore, with the sole exception of the O6+ lines discussed below, a detailed line-flux analysis is deferred to a later study.

### 3.2 EPIC-MOS soft X-ray images

Fig. 2 shows the EPIC-MOS images of N132D in several narrow wavelength bands that overlap with those of the RGS. The data (3″$`\times `$3″ pixels) in each band are combined from the two cameras, smoothed using a Gaussian function (sigma=1.5″), and then normalised to the brightest pixel in each image. Each narrow-band image is 2′$`\times `$2.5′ wide. All of the images feature strong X-rays from the shell, in particular from the southeastern, and northwestern edges. Differences between more and less ionised regions can be noticed. The emission by the most highly ionised species Ne9+, Mg10+, Si12+, and Fe19+ is brightest on the southeastern tip, while O6+, O7+, Ne8+, Fe16+, and Fe17+ exhibit strong emission on the northwestern rim as well. This is the ISM shocked region observed by Blair et al. (blair00 2000). O7+ emission is also intense at the centre of the remnant, indicating that part of the X-ray flux may be associated with the SN ejecta. The O6+ image is unique by virtue of the bright knot on the northeastern edge, just between the two broad inlets that extend into the ambient ISM. In fact, no other element seems to be emitting X-rays in that region. The EPIC-MOS ratio image of O6+ / O7+ shown in Fig. 3 illustrates the excess of O6+ emission on the northeastern rim, where the ratio attains a value of 0.79$`\pm 0.01`$ in contrast with 0.60$`\pm 0.01`$ in the centre. The RGS dispersed images for these lines (not presented) are consistent with this picture. The O6+ brightness might simply be due to relatively cold gas. However, the special morphology in that region may, alternatively, suggest that the shock wave is interacting with relatively dense and cold O-rich material, possibly from pre-SN stellar winds. In that case, this newly shocked material can be very hot and ionising. It should be noted that Banas et al. (banas97 1997) have observed a giant molecular cloud near the southern edge of N132D, whereas no clouds were detected to the north of the remnant.

### 3.3 EPIC-PN hard X-ray images

The EPIC-PN camera is more sensitive to hard X-rays than the RGS and EPIC-MOS. The EPIC-PN CCD spectrum of the entire N132D remnant (not presented) shows K-shell features of Ar and Ca, as well as a prominent Fe24+ feature at 1.86 Å (6.67$`\pm 0.01`$ keV). This Fe-K feature was also observed with BeppoSAX (Favata et al. favata98 1998). In Fig. 4(a), flux images of N132D in this line (blend) are presented. In order to separate continuum from line flux, each spectrum was fitted with a Gaussian line superimposed on a bremsstrahlung continuum.

The N132D structure as seen in the EPIC-PN images (Fig. 4) is completely different from the structure in the EPIC-MOS images (Fig. 2). Unlike the softer emitting material that exhibits a shell with some filaments, the harder Fe-K line originates in a well-defined region slightly offset from the centre of the remnant to the southeast, where there is no sign for Fe-L emission. This is consistent with an out moving blast wave; the material closer to the centre that was shocked earlier is more highly ionised. If this material is associated with the SN ejecta, it might suggest that the high-Z elements are not absent from the ejecta, but rather that they could not be detected at shorter wavelengths because they are too ionised. The northwest and northeast regions show almost no Fe24+ emission. The continuum flux is highest near the centre (Fig. 4c), which makes N132D look like a centre-filled remnant, rather than a shell-type remnant, as suggested by the soft X-ray images. The highest equivalent width (EW) values of more than a few keV are found in a confined northern region, where the Fe abundance is probably high and the overall density low. The hottest regions in N132D are found close to the northern inlets and are devoid of any Fe-K line emission, but do exhibit some continuum flux. This can be either due to depletion of iron in those regions, but can also be explained by the temperature exceeding 10 keV or by a non-thermal continuum. Note that the bright O6+ spot (Fig. 2) seems to lie close to these hot regions, in which case O6+ would be definitely ionising.

In order to understand the absence of Fe23+ in the RGS spectrum and the weakness of Fe22+ and Fe21+, while emission from both lower and higher charge states is intense, the entire EPIC-PN spectrum above 2.5 keV has been fitted with a two-temperature model. An acceptable fit is obtained for $`kT_e`$= 0.89 and 6.2 keV. These results can explain the absence of Fe23+, which attains its maximal fractional abundance at the intermediate temperature of $``$1.5 keV (Mazzotta et al. mazzotta98 1998). The absence of these intermediate temperatures most likely means that the hot and cold regions are spatially distinct.

## 4 Spectroscopic analysis of the O6+ lines

Seeking further evidence that the O-rich gas in the northeastern part of N132D is in the process of being ionised, we examine the RGS spectrum in the vicinity of the three strong emission lines of O6+ (He-like triplet). These lines are at 21.602, 21.804, and 22.097 Å and are referred to, respectively, as the resonant (r), intercombination (i), and forbidden (f) lines. The i line is very weak in the N132D spectrum, whereas the r and f lines are strong, as can be seen in Fig. 5. A hint for similar line structure is found for the N5+ triplet as well (Fig. 5). Fitting the O6+ spectrum with the most appropriate line-profile model available yields line intensity ratios of f : i : r = 0.62 : 0.12 : 1.0. However, since the model can not very well reproduce the observed line shapes, uncertainties of about $`\pm `$20% should be associated with these values. The quality of the data for N5+ is insufficient to allow for a similar measurement with the N5+ lines.

Decaux et al. (1997) pointed out that for He-like Fe, intense r and f lines together with a very weak i line is an indication for hot ionising conditions, because: First, at high temperature the r line is enhanced compared to the i and f lines. Second, inner-shell ionisation processes from the ground state 1s22s of the Li-like ion to the 1s2s (J=1) level enhance the f line. In the present case of O and N, inner-shell ionisation of Li-like ions also produces He-like excited ions in the 1s2s configuration. This configuration has two levels; the J=1 level is the upper level of the f line, whereas the J=0 level cannot decay radiatively to the ground level and in the case of Fe cannot decay radiatively at all. In contrast with the Fe case, for O and N, the 1s2p1/2 (J=1) level, which is the upper level of the i line, lies below the 1s2s (J=0) level. This allows for radiative decay that enhances the i line in parallel to the f-line enhancement.

We use atomic-state models employing data from the HULLAC code (Bar-Shalom et al. hullac98 1998) to calculate the spectrum of O6+ in a wide range of temperatures, both in ionising plasma and in equilibrium. Indeed, it is found that both situations can produce the observed f : i : r ratios. Both hot (e.g., 0.6 keV) ionising gas with a rather low O6+ / O5+ ratio (e.g., 2), as well as a cooler (0.15 keV) gas in equilibrium can emit these lines with the observed ratios. In other words, the intensities of the O6+ lines alone are insufficient for distinguishing between the equilibrium and ionising scenarios. For completeness, it should be noted that the current spectrum at least rules out a cooling plasma for N132D, because in that case, the upper levels of the i and f lines are populated by recombination resulting in much higher f/r and i/r ratios than are observed here.

## 5 Conclusions

The RGS spectrum of N132D features lines of C, N, O, Ne, Mg, Si, S, and Fe. K-shell Ar, Ca, and Fe are detected in the EPIC-PN spectrum. The narrow-band EPIC images of N132D give a coarse mapping of the elemental and temperature structure in the remnant. With the exception of O, the dominant part of the soft X-ray emission originates from shocked ISM along the southeastern, and northwestern edges of the expanding shell. In contrast, strong Fe-K emission is detected near the centre of the remnant, perhaps indicating that high-Z ejecta is too highly ionised to be observed in shorter wavelengths. O7+ is present throughout the remnant, while the brightest spot of O6+ emission is near the northeastern rim. The O6+ emission can be attributed, either to low temperatures, or to hot, recently shocked material that is in the process of being ionised. Fitting of the EPIC-PN spectrum indicates high temperatures in that region. Unfortunately, the emission lines of O6+ alone, although clearly seen in the RGS spectrum, cannot provide a conclusive distinction between these two scenarios, due to considerations associated with the atomic processes involved in producing these lines. A more detailed analysis of the RGS spectrum, and especially of the many strong Fe lines, will potentially provide a better insight into the temperature and non-equilibrium structure of the hot gas in N132D.