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# Keck Observations of the Hidden Quasar IRAS P09104+4109

## 1 Introduction

Discovered by the $`IRAS`$ all-sky survey, ultraluminous infrared galaxies (ULIRGs, see review by Sanders & Mirabel (1996)) emit most of their energy in the infrared ($`L_{IR}>10^{12}`$ $`L_{\mathrm{}}`$), and could harbor infant quasars enshrouded in a large amount of dust (Sanders et al. (1988)). On the other hand, they may also represent energetic, compact starbursts (Condon et al. (1991); Genzel et al. (1998)). Much recent research effort has been devoted to understanding the dominant energy source in these ULIRGs – whether it is obscured quasars or intense bursts of star formation.

IRAS P09104+4109 ($`z`$ = 0.44; Kleinmann et al. (1988)) is one of the few exceptionally luminous ULIRGs sometimes referred to as the “hyperluminous” ($`L_{IR}\stackrel{>}{}10^{13}`$ $`L_{\mathrm{}}`$) infrared galaxies. The others include F15307+3252 ($`z`$ = 0.926; Cutri et al. (1994)) and F10214+4724 ($`z`$ = 2.286; Rowan-Robinson et al. (1991)). All of these galaxies have been shown to harbor a quasar nucleus obscured from direct view (P09104+4109, Hines et al. (1999); F15307+3252, Hines et al. (1995); F10214+4724, Goodrich et al. (1996)). This has led to the suggestion that perhaps all warm111“Warm” ULIRGs are those having $`f_{25}/f_{60}>0.2`$, Low et al. (1988); Sanders et al. (1988)); $`f_{25}`$ and $`f_{60}`$ are the $`IRAS`$ flux densities in units of Jy at 25 $`\mu `$m and 60 $`\mu `$m, respectively. ULIRGs contain buried QSOs and that they may be the misdirected type 2 QSOs (AGN with Seyfert 2-like emission-line characteristics but QSO-like luminosities). A diagnostic diagram (Tran et al. (1999)) involving \[O III\] emission line and infrared color $`f_{25}/f_{60}`$ does indeed show that essentially all warm ULIRGs with sufficiently high ionization harbor energetic quasars in their centers.

IRAS P09104+4109 has been identified with a central cD galaxy in a rich cluster (Kleinmann et al. (1988); Hall et al. 1997). It has a high-ionization spectrum characteristic of a Seyfert 2 galaxy. Ground-based and $`HubbleSpaceTelescope`$ ($`HST`$) images show that IRAS P09104+4109 has an off-nuclear northern extension or “plume” of ionized gas (Kleinmann et al. (1988); Hutchings & Neff (1988); Armus et al. (1999)) that may serve as a scattering mirror of the light originating from the nucleus. We wish to probe the origin of this extension and constrain the scattering geometry for IRAS P09104+4109 by obtaining polarimetric observations of this knot.

In this paper, we confirm the high polarization and the broad emission lines of H$`\beta `$, H$`\gamma `$ and Mg II in polarized flux of the nucleus. In addition to the $`B`$-band imaging polarimetry, we also present new spectropolarimetric data for the nucleus and off-nuclear emission regions of IRAS P09104+4109. We study in detail the emission-line spectra of the nuclear and extra-nuclear regions in order to derive an understanding of the ionization mechanism of the narrow-line region (NLR) of this galaxy. Throughout this paper, we assume $`H_o`$ = 75 km s-1 Mpc-1, $`q_o`$ = 0 and $`\mathrm{\Lambda }`$ = 0. At the redshift $`z=0.44`$ of P09104+4109, 1″ corresponds to a projected size of 5 kpc.

## 2 Observations and Reductions

Spectropolarimetric observations were made with the polarimeter (Cohen et al. (1997)) installed in the low resolution imaging spectrometer (LRIS, Oke et al. (1995)) on the 10-m Keck I telescope on the night of 1994 December 31 (UT). A 1″ wide, long slit, was centered on the nucleus of IRAS P09104+4109, and oriented at $`PA`$ = 14° to include the extended \[O III\] structure. The emission-line regions extend $``$ 5″ north-northeast of the nucleus (Armus et al. (1999)), as well as a few arcsecs south. We used a 300 grooves mm-1 grating which provided a dispersion of 2.46 Å pixel-1 and a resolution of $``$ 10 Å (FWHM). The observations were made by following standard procedures of rotating the half waveplate to four position angles (0°, 22.5°, 45°, and 67.5°), and dividing the exposure times equally among them. Two sets of observations, lasting 60 and 52 min., were made under photometric conditions, giving a total exposure time of 112 min. The results presented here are the average of the two sets.

Spectra of the nucleus were extracted from an aperture 3.4 wide, and those of the NE off-nuclear region were extracted from a region 3.6 wide centered 3.4 from the nucleus. This includes the entire NE plume seen in the HST images by Armus et al. (1999). The data were reduced using VISTA, following standard polarimetric reduction techniques as described by Cohen et al. (1997). Hereafter, we shall refer to the nucleus spectrum as NUC and that of the NE extension as EXT.

Imaging polarimetry was obtained on the night of 1995 December 16 with the Keck I telescope. The images were taken through the $`B`$ filter, which contains mainly continuum emission. Exposure times were 10 min. at each of the four waveplate positions. Sky was clear but seeing was variable between 1″– 1.8. Reductions were done analogously to spectroscopic observations as described by Cohen et al. (1997).

## 3 Results

### 3.1 Emission Line Ratios

Table 1 presents the integrated emission-line flux ratios with respect to H$`\beta `$ and their rest-wavelength equivalent widths for the NUC and EXT spectra, shown in Figure 1. The emission line fluxes of NUC were measured from the starlight-subtracted spectrum. The contribution from an old stellar population represented by the elliptical galaxy NGC 821 was used to remove the starlight. The starlight fraction ranges from 5% in the blue end to a maximum of 40% in the red. We did not correct for starlight in the EXT spectrum as the galaxy contribution in the outer regions is negligible. The largest source of uncertainty in the flux measurement is the placement of the continuum. For strong lines (F/F(H$`\beta `$) $`\stackrel{>}{}`$20%) the uncertainty is $`\stackrel{<}{}`$10%; for weaker lines (F/F(H$`\beta `$) $`\stackrel{<}{}`$20%) the uncertainty is 10%–25%.

The line ratios in NUC have been corrected for a small amount of extinction $`E(BV)`$= 0.24 determined from the H$`\gamma `$/H$`\beta `$, and H$`\delta `$/H$`\beta `$ ratios, assuming the intrinsic case B values of 0.47 and 0.26, respectively (Osterbrock 1989), and the extinction curve of Cardelli, Clayton, & Mathis (1989) with $`R_V=3.1`$. This correction is small and does not significantly alter the conclusions of this paper. No corrections have been applied to EXT as its observed Balmer line ratios are close to case B values, indicating little extinction due to foreground dust.

The small extinction derived might seem surprising, given the high infrared luminosity of this object. However, this is consistent with the result reported by Veilleux, Kim & Sanders (1999) in their spectroscopic study of a large sample of ULIRGs, that there is no obvious correlation between extinction and IR luminosity among the IR-bright galaxies. The mean $`E(BV)`$ for the Seyfert 2 galaxies in their sample is 1.2 with a range of 0.3 to 2.7. Our reddening estimate is intermediate between those found by Kleinmann et al. (1988, $`E(BV)`$ $`<`$ 0.12), who used the same optical line ratios, and Soifer et al. (1996, $`E(BV)`$ = 0.38–0.79), who used infrared \[S II\] and hydrogen lines in combination with optical lines. Soifer et al. also suggested that the low reddening may result from the dust being confined in a disk-like structure, which effectively obscures the central nucleus but does not block our line of sight to the NLR. As Veilleux et al. (1999) noted, the color excess derived from the optical line ratio method tends to underestimate the amount of dust in these objects.

In the nucleus, the narrow lines all display a strong blueward asymmetry, as reported by Kleinmann et al. (1988), Crawford & Vanderriest (1996) and Hines et al. (1999), and cannot be adequately fit with a single Gaussian profile. Two Gaussian profiles including a main, central component with (intrinsic) FWHM $``$ 600 km s-1 and another component blueshifted 720–980 km s-1 with FWHM $``$ 700 km s-1 are able to fit the observed profiles well. Our measured range of velocity shifts of the blue-shifted component is somewhat smaller than the 1250 km s-1 reported by Crawford & Vanderriest (1996), and more consistent with 950 km s-1 reported by Kleinmann et al. (1988).

Aside from the smaller line widths in EXT, the most remarkable difference between the NUC and EXT spectra is the complete absence of any Fe species in EXT, as Figure 1 shows.

### 3.2 Imaging Polarimetry

The imaging polarization of IRAS P09104+4109 is shown in Figure 2. The polarization is very high ($``$ 25%–30%) throughout the nucleus and extensions up to 5″ away. The polarization increases strongly across the source. In the south, a number of pixels shows $`P>`$ 30%, and the highest is 40.3% $`\pm `$ 12.8%. We note that the distribution of surviving vectors is biased because those which have positive errors are preferentially saved; however, there is no doubt that the polarization is remarkably high.

Unlike most of the narrow-line radio galaxies like 3C 195 and 3C 33 (Cohen et al. (1999)), there is no well-defined V-shape bi-cone of scattered light, although the entire region is highly polarized. The polarization field displays a strong similarity to the patterns in the BLRG FSC 2217+259 and the highly-polarized NLRG 3C 234 (Tran (1995); Cohen et al. (1999)). To the NE and SW, the vectors are perpendicular to the radius and this suggests scattering from a central illuminating source. However, the curvature of the polarization vectors is small, as in 3C 234 and FSC 2217+259. This may suggest that the viewing angle is small, indicating that the line of sight is just outside the ionization cone (see §4.3), a geometry that has also been suspected in 3C 234 (Tran et al. (1995); Cohen et al. (1999)).

The southern extension appears to display somewhat higher polarization than its northern counterpart. This may be a result of forward scattering and would imply that the cone axis is pointed toward us in the south, analogous to Cygnus A (Ogle et al. (1997)). Dilution by line emission is not a major factor since there are no strong emission lines through the $`B`$ band used. However, dilution by hot stars or nebular continuum could play an important role in the north as there is more ionized gas there. Our imaging polarimetry confirms and extends the polarization map obtained with $`HST`$ by Hines et al. (1999), which shows a reflection “cone” in the central 1″.

The right panel of Figure 2 shows the polarized flux $`P\times F`$ which is commonly called the “polarized light”. As can be seen, the polarized light distribution extends more to the north than to the south, reaching up to $``$ 4″ (20 kpc) to the northeast along $`PA`$ = 19°. This coincides well with the extended \[O III\] emission seen in the ground-based (Kleinmann et al. (1988)) and $`HST`$ images (Armus et al. (1999)). The polarized extension is thus better aligned along this emission-line structure ($`PA`$ 11°) than the radio axis ($`PA`$ = 333°), a condition also exhibited by many high and low-redshift radio galaxies (Tran et al. (1998); Cohen et al. (1999)). This indicates that EXT serves as a reflection region of nuclear light, and that it lies exposed to the ionizing radiation escaping through the ionization cones from the hidden quasar. The polarized flux distribution peaks at the total flux peak, suggesting that scattered light dominates the observed radiation.

### 3.3 Spectropolarimetry

#### 3.3.1 Nucleus

The spectropolarimetry for NUC is displayed in Figures 3. High polarizations are seen, with magnitudes consistent with those seen in the imaging polarimetry (Fig. 2). The Keck data of the nucleus confirm the general results of Hines et al. (1993, 1999). The observed continuum polarization uncorrected for starlight ranges from $``$ 8% at 6000 Å (rest) to about 18% at 3000 Å(rest). The polarization $`PA`$ is constant with wavelength at 97°. In addition to broad H$`\beta `$, H$`\gamma `$, and probable Fe II multiplets near 3200 Å reported by Hines et al., we also detect broad Mg II in polarized flux. We measured a FWHM of 7540 $`\pm `$ 700 km s-1 for the broad H$`\beta `$ in polarized flux, somewhat smaller than that reported by Hines et al. (1999, 12,000 $`\pm `$ 2500km s-1). This is comparable to the FWHM of 6000 $`\pm `$ 700 km s-1 measured for H$`\gamma `$. The resemblance of the nuclear $`P\times F_\lambda `$ to a quasar spectrum also extends to its shape.

The galaxy-corrected total flux spectrum $`F_\lambda `$ ($`\alpha =0.94`$, $`f_\nu \nu ^\alpha `$) is redder than $`P\times F_\lambda `$ ($`\alpha =0.46`$), which is similar in slope to the more core-dominated composite QSO spectrum of Baker & Hunstead (1995, $`\alpha =0.5`$), or that of Francis et al. (1991, $`\alpha =0.32`$). Our measured spectral indices agree well with those of Hines et al. (1999). This suggests that there is a second “featureless continuum” FC2 in the total flux spectrum that makes it redder. This component is likely due to a combination of hot stars and nebular continuum plus reddened transmitted light from the hidden AGN (e.g., Cohen et al. (1999)). Quasars viewed at high inclination angle have been shown to exhibit redder continuum due to dust extinction (Baker (1997)). The presence of hot stars, perhaps arising in a starburst, is suggested by the broad feature underlying He II $`\lambda `$4686. This feature cannot be a broad scattered He II component since it appears very strongly in the total flux spectrum, suggesting that the light is viewed directly, and it is not detected in the $`P\times F_\lambda `$ spectrum (see Fig. 3). It can be attributed to Wolf-Rayet (W-R) stars, as has been identified by Heckman et al. (1997) in Mrk 477 and Storchi-Bergmann, Cid Fernandes, & Schmitt (1998) in Mrk 1210, and Tran et al. (1999) in TF J1736+1122.

In addition, there is nebular continuum giving rise to the Balmer jump near 3650Å. If this is the case we would expect the Balmer jump to be unpolarized. Is it? To answer this, we have constructed an “unpolarized spectrum” = $`F_\lambda `$$`(1/0.20)`$ $``$ $`P\times F_\lambda `$, assuming an intrinsic continuum polarization of 20%. We then measured the Balmer jump index defined as $`f_{3727}/f_{3727+}`$, where $`f_{3727}`$ is the continuum flux just blueward of \[O II\] $`\lambda `$3727, and $`f_{3727+}`$ that just redward of it. We obtain an index of 1.74 $`\pm `$ 0.1 for the total flux spectrum, and 2.0 $`\pm `$ 1 for the unpolarized flux. Naturally, there is a larger uncertainty in the value obtained from the unpolarized flux spectrum. However, a Balmer discontinuity appears to still be present, meaning that it is unpolarized, and supporting the notion that FC2 contains nebular continuum plus starlight from a starburst.

We find that $`P_s`$, the intrinsic polarization222We refer to the continuum-subtracted polarization of the broad emission line as the “intrinsic polarization”. produced by scattering, is $`P_s`$(H$`\beta `$) $``$ 16% while $`P_s`$(Mg II) $``$ 29% (see below). This strengthens the reality of the nebular continuum discussed above, since a rising $`P_s`$ toward the blue would leave most of the Balmer discontinuity in the unpolarized flux spectrum. This blue $`P_s`$ is possible with dust but not electron scattering. Thus, dust scattering is important, while electron scattering could contribute but not dominantly.

#### 3.3.2 Extension Polarization Spectrum

The polarization of EXT is noisier than NUC, and we have binned the results (except for $`F_\lambda `$), presented in Figure 4, by 5 pixels to improve S/N. As can be seen, the polarization shows similar behavior and magnitude to those in NUC. In addition, a broad Mg II is clearly seen in the total flux spectrum. This indicates that the continuum in EXT is dominated by scattered light from the obscured quasar. The polarization $`PA`$ is roughly constant with wavelength at 106° $`\pm `$ 2°, slightly higher than that measured in the nucleus. The $`PA`$ is accurately perpendicular to the slit, as expected for an off-nuclear measurement of a reflection nebula (see Cohen et al. (1999) for similar cases).

We show the EXT $`P\times F_\lambda `$ smoothed by 7 pixels in Figure 5, which shows clearly that broad H$`\beta `$ and Mg II are present. In $`P\times F_\lambda `$, the spectral index is $`\alpha =+0.5`$, significantly bluer than the average quasar spectrum. Assuming that the incident spectrum is typical for a quasar, this suggests that, as for the nucleus component, dust is the dominant scatterers which could bluen the light.

#### 3.3.3 Modeling of the Broad Line Polarization

We model the spectropolarimetric observations using the procedure described by Tran et al. (1997), to separate the various components of the emission lines and continuum. In a region surrounding the \[O III\]+H$`\beta `$ complex, we perform a fit of the continuum and emission-line components in the total flux, $`Q\times F_\lambda `$, and $`U\times F_\lambda `$ spectra. The broad H$`\beta `$ is assumed to have the same profile as in the polarized flux spectrum. The narrow lines of H$`\beta `$ and \[O III\] were fitted assuming that they are similarly polarized, and consist of one main core component and another blue-shifted component, both with Gaussian profiles. Our Keck data do not have sufficient spectral resolution to warrant the addition of more than two components in the \[O III\] profile, and we do not attempt to fit the line polarizations with the three narrow components identified by Hines et al. (1999). The results indicate that the continuum and broad H$`\beta `$ are similarly polarized at 16% $`\pm `$ 3% and $`PA`$ = 98°.

Similar modeling at the Mg II line shows that the polarization of the broad Mg II line, at 29%, is substantially higher than broad H$`\beta `$, but is consistent with values seen in the imaging polarimetry. If real, it suggests that the intrinsic polarization rises to the blue, which is only possible if dust scattering is present.

Our fitting also shows that the core component of the narrow \[O III\] lines has a small amount of polarization, 0.70% $`\pm `$ 0.03% at $`PA`$ = 90°, which is different from that of the broad line and continuum. On the other hand, the \[O II\] $`\lambda `$3727 line is virtually unpolarized. We measure a polarization of 0.22% $`\pm `$ 0.12%. This indicates radial stratification of the NLR gas (see below).

#### 3.3.4 Stratification of Narrow-Line Polarization

The high S/N data allowed us to measure the polarization of various emission lines in the nucleus. The results are in Table 2, where we list the (biased) $`P`$, $`\theta `$, their associated errors, the ionization potential (IP) of the lower and upper stages of ionization for the ions of interest, and the critical density ($`n_{crit}`$) for collisional de-excitation of each line (calculated at 104 K). The polarizations are flux-weighted means in the core component only, and the uncertainties on $`P`$ and $`\theta `$ are 1$`\sigma `$ statistical errors alone and do not include systematics such as those due to continuum placement and data reduction. In Figure 6, we plot the measured line polarizations versus $`n_{crit}`$, the mean of the lower and upper IP, and FWHM. A clear trend is apparent in all three plots: lines of higher $`n_{crit}`$, IP and FWHM exhibit higher polarization. Such a correlation has also been observed in the LINER NGC 4258 (Barth et al. (1999)). To our knowledge, NGC 4258 and IRAS P09104+4109 are the only two AGNs where this phenomenon has been shown to occur systematically over a number of forbidden lines with a wide range of ionizations. The tendency for \[O III\] to be more polarized than \[O II\], especially in radio galaxies (di Serego Alighieri et al. (1997)), has been known for some time, and an anisotropic \[O III\] emission structure has been suspected as the cause (Hes, Barthel, & Fosbury (1993)). Together with the well-known correlation of linewidth with $`n_{crit}`$ and IP (e.g., De Robertis & Osterbrock (1986)) in Seyfert galaxies, this result provides strong indication that the narrow emission-line structure in IRAS P09104+4109 is radially stratified, with lines of higher ionization and critical density being emitted closer to the nucleus, and therefore more likely to be partially occulted. The higher polarization results from less dilution by direct light.

### 3.4 Physical Conditions and Diagnostic Diagrams

The temperature determined from the \[O III\] $`\lambda `$5007/\[O III\] $`\lambda `$4363 ratio (using Table 1) is $``$ 1.3$`\times 10^4`$ K for both NUC and EXT. We also used the \[N II\] $`\lambda `$6583 line from the near-IR spectrum of Evans et al. (1998) to measure the temperature from the \[N II\] $`\lambda `$5755/$`\lambda `$6583 ratio. This is only available for NUC, giving $`T_e=9000`$ K. This is about 4000 K cooler than the \[O III\] region, and may suggest that matter-bounded clouds are present (e.g., Wilson et al. (1997)). The electron density estimated from the \[Ar IV\] $`\lambda `$4712/$`\lambda `$4740 ratio is $`10^4`$ cm-3 and 5,000 cm-3 for NUC and EXT, respectively. This can be compared to a value of 6,000 cm-3 for NUC determined from \[Cl III\] $`\lambda `$5518/$`\lambda `$5538 line ratio. The \[Ar IV\] $`\lambda \lambda `$4712/$`\lambda `$4740 ratio is clearly better determined than the \[Cl III\] $`\lambda `$5518/$`\lambda `$5538 ratio since the stronger Ar lines are less affected by starlight subtraction and yield more certain flux measurements.

To help us understand the rich emission-line spectrum of IRAS P09104+4109, we compare the line ratios with model calculations. In particular, we would like to understand the source of the ionization and the excitation mechanism of a large number of emission lines encompassing a wide range of ionization, from the low-excitation \[N I\] $`\lambda `$5200, and \[S II\] to the coronal lines such as \[Ne V\] and \[Fe VII\]. Theoretical models from three main mechanisms are considered:

1) Simple photoionization of essentially radiation-bounded NLR clouds by the central source having a powerlaw radiation spectrum. The emergent emission-line spectrum is characterized by the slope $`\alpha `$ of the ionizing continuum, and the ionization parameter $`U=Q/4\pi r^2cn_e`$, where $`Q`$ is the number of ionizing photons, $`r`$ is the radius and $`n_e`$ is the electron density. We build the AGN models with the photoionization code MAPPING Ic (Ferruit et al. (1997)), using a power-law with index $`\alpha =1.5`$. The models are isobaric, so the density varies across the nebula. Recently, a new set of models has been computed for the NLR in an attempt to account for more realistic physical conditions. In these models the line emission originates from a wide range of temperatures and densities, although the observed emission-line spectrum results only from clouds best able to emit it. These are called “locally optimally emitting clouds” (LOC) models (Ferguson et al. 1997a, 1997b). We shall discuss these models but compare our observations only with the simple, isobaric calculations that we made.

2) Two-component photoionization model of Binette et al. (1996, 1997), consisting of both optically thin gas (matter-bounded, MB) clouds and optically thick gas (ionization-bounded, IB) clouds. The sequence is parameterized by the parameter $`A_{\mathrm{M}/\mathrm{I}}`$ which is the ratio of the solid angle subtended by MB clouds relative to that of IB clouds, as viewed by the observer. Most of the higher ionization lines (i.e., coronal lines and \[O III\]) are emitted by MB clouds, which lie closer to the nucleus, filtering the radiation field that reaches the IB clouds further away, where essentially all of the lower ionization lines (e.g, \[N II\], \[O I\]) originate (Binette et al. (1996); Binette et al. (1997)). A large value of $`A_{\mathrm{M}/\mathrm{I}}`$ indicates a larger weight to the MB component, and therefore a higher excitation spectrum.

3) Shocks and shock + precursors models of Dopita & Sutherland (1995, 1996). Mechanical energy deposited by velocity shocks due to turbulent cloud motions or the outflowing radio jets can produce powerful local UV radiation which can ionize the gas. Two types of shock models have been considered: pure shocks, in which mechanical energy from shocks is solely responsible for collisionally heating the gas, and the hybrid shocks + precursors, also known as “photoionizing shocks”, in which the shock itself generates an abundant supply of ionizing photons in the hot post-shock gas and produce an extensive precursor H II region.

#### 3.4.1 Comparison to Model Predictions

In Figures 78, we present several diagnostic diagrams involving a number of emission lines with a wide range of ionization as an attempt to identify the main underlying mechanism for ionizing the NLR gas in NUC and EXT. Model calculations based on the above three mechanisms are shown for comparison with the observations. Simple power-law $`U`$ sequences are plotted for density $`n_e=10^4`$ cm-3 (of the front layer) as determined from the nuclear gas. Sequences with $`n_e=5000`$ cm-3 (as determined from the extended gas) produce very similar results and we do not plot them on the diagrams. Two different sequences are shown for the IB+MB photoionization models of Binette et al. (1997), each characterized by the value of the ionization parameter at the irradiated face of the MB component, $`U_o`$: high $`U_o=0.5`$ and low $`U_o=0.05`$. The ionization parameter of the IB component is $`6.5\times 10^4`$ for both. On all figures, the parameter $`A_{M/I}`$ goes from 0.01 to 100, increasing from left to right. Pure shocks and shocks + precursors models are plotted as grids parameterized by the shock velocity $`V`$ and the magnetic parameter $`B/\sqrt{n}`$. $`V`$ varies from 150 to 500 km s-1, and $`B/\sqrt{n}`$ varies from 1 to 4 $`\mu `$G cm-3/2. All models are shown for solar abundances.

The symbols have the following meanings: star denotes EXT and open circle represents the total line flux from both the core and blue-shifted components in NUC. The solid and open triangles indicate the core and blue-shifted emission line components of NUC, respectively. We shall now discuss these diagrams.

#### 3.4.2 Shocks and AGN photoionization

Figure 7 shows that in two of the best optical diagrams for shock diagnostics, (\[O III\] $`\lambda `$5007/$`\lambda `$4363 vs. He II $`\lambda `$4686/H$`\beta `$ proposed by Clark et al. (1997), Villar-Martin et al. (1999), and \[Ne V\]$`\lambda `$3426/\[Ne III\]$`\lambda `$3869 vs. \[O III\] $`\lambda `$5007/H$`\beta `$ proposed by Allen et al. (1998)), the positions of the NUC component lie well outside the range of model grids predicted by pure shocks and shocks + precursors. The shock + precursor models are a little more consistent with the points for the EXT gas. These diagrams clearly rejects pure shock as the dominant emission line mechanism in both the nuclear and extra-nuclear regions of IRAS P09104+4109, as it tends to predict too low \[O III\] $`\lambda `$5007. On the other hand, ionization-bounded AGN photoionization models have the opposite problem, failing to agree with the observed data by predicting too high \[O III\] $`\lambda `$5007.

The presence of dust (see §3.3, 4.1) in the EXT also weakens considerably any arguments that shocks play a dominant role in the main energy input mechanism. If shocks were present the dust grains would likely be destroyed (Donahue & Voit 1993; de Young 1999). Another argument against shocks is that the radio and emission line “cone” in IRAS P09104+4109 are misaligned by as much as 38° (Hines et al. 1999), making shocks induced by the nuclear jets unlikely. Also, the \[O III\] $`\lambda `$5007/\[O II\] $`\lambda `$3727 line ratio (a good indicator of the ionization parameter $`U`$) is observed to be 5.4 for NUC and 2.11 for EXT. Thus $`U`$ does not go up or remain constant in the extra-nuclear regions, as would be the case if shocks + precursors provide extra local heating (e.g., as in 3C 299, Feinstein et al. (1999)), but actually drops, as expected from geometric dilution of the radiation field. Finally, the velocity widths of the emission lines in the extension are essentially unresolved $`<`$ 550 km s-1, indicating that perturbations in the gas velocity by shocks, if any, are small.

In conclusion, we can rule out pure shocks as the ionizing mechanism. Shock + precursors are also ruled out in the nuclear region, but it is more ambiguous whether they exist in the extension. Crawford & Vanderriest (1996) have suggested that shock heating may increasingly become important in the extended gas. However, we do not find sufficient evidence in our data to support a dominant role by shocks even in the extensions. More conclusive resolution between shocks and photoionization may come from additional diagnostics using UV lines (Dopita et al. (1997); Allen et al. (1998)), which are more sensitive to shocks than optical lines.

#### 3.4.3 The Need for Matter-Bounded Clouds

As Figure 7 indicates, the models for the high-density IB photoionization sequence predict too high \[O III\] $`\lambda `$5007, typically giving \[O III\]/H$`\beta `$$`\stackrel{>}{}`$ 16. This has been a well-known problem for IB photoionization models, known as the “temperature problem”: the models predict too low a \[O III\]$`\lambda `$4363/$`\lambda `$5007 ratio and thus too low electronic temperatures (i.e., Binette et al. (1996)). One attractive possibility that may solve this discrepancy is with the addition of MB clouds. As already mentioned, the presence of MB clouds is suggested by the higher temperature in the \[O III\] emitting region compared to that in the \[N II\] emitting region in the nucleus, since the MB clouds, where most of the \[O III\] originates, are expected to lie closer to the ionizing source (Binette et al. (1996); Wilson et al. (1997)).

In Figure 8, we present additional diagnostic line ratios with comparison to the IB + MB as well as shock + precursor models. The top two panels are the same as Figure 7. As can be seen, the shock + precursor models clearly fail to fit all the NUC data points and miss the EXT points in most diagrams. In general, the addition of MB clouds is able to resolve the two main difficulties of pure IB photoionization models: lines ratios of He II/H$`\beta `$ and \[O III\] $`\lambda `$5007/$`\lambda `$4363. However, these sequences also have problems. For example, a common problem for all photoionization models is that \[Ne V\] is overpredicted (Fig. 8, top right). Note also that only models with $`A_{M/I}<1`$ are able to fit the observed He II, but they have difficulty reproducing the high \[O III\] $`\lambda `$5007/H$`\beta `$, especially the low $`U_o`$ sequence (solid curve). The high $`U_o`$ sequence (dotted curve in the plots) is consistent with both the observed He II and \[O III\] ratios, but it cannot reproduce the low-ionization lines \[O II\]/H$`\beta `$, \[N I\]/H$`\beta `$ and \[S II\]/H$`\beta `$, which are predicted to be too strong. The low $`U_o`$ sequence has the opposite problem, agreeing well with these low-ionization lines but failing to explain higher ionization lines like \[Ne V\] and \[Fe VII\], as well as the weakness of He II for the observed \[O III\]/H$`\beta `$. Since it is the contribution from MB clouds that makes it possible to solve the He II and temperature problems, and since the low-ionization lines are mostly due to the IB component, a higher ionization parameter for the IB component might be consistent with all data (recall that Binette et al. (1996) used a fixed $`U`$\[IB\]).

In summary, Figure 8 shows that shocks + precursors models fails to reproduce the observed data points in NUC and, to a lesser degree, in EXT. Photoionization models with contribution from matter-bounded clouds are able to reproduced the data well, although no single photoionization sequence is perfect.

## 4 Discussion

### 4.1 Dust in the Extended Emission-Line Gas

In §3.3, we presented polarimetric evidence for dust in the scattering regions. Diagnostic line ratios also show evidence for dust in the emission line gas.

#### 4.1.1 High-Ionization and Fe lines

One of the most notable features of the emission line spectra of IRAS P09104+4109 is the conspicuous absence of all species of Fe in EXT and their strong presence in NUC (see Fig. 1 and Table 1). No other atomic species other than iron is seen to exhibit this behavior. This dramatic difference in Fe line strength between NUC and EXT cannot be due to the lack of high ionization photons in EXT, for we see clearly in EXT strong high-ionization lines of \[Ne V\], which has comparable ionization potential (97.1 eV) to \[Fe VII\] (100.0 eV). Furthermore, lower ionization Fe lines like \[Fe VI\], \[Fe V\] and perhaps \[Fe III\] are all completely absent from EXT. Coronal lines can be expected to be seen in the tenuous off-nuclear extended gas (Ferguson et al. 1997b ), and indeed \[Ne V\] is seen in our EXT spectrum, and \[Fe IX\] has been observed in the extended emission line regions of Circinus (Oliva et al. (1994); Moorwood et al. (1996)), Cygnus A (Ogle et al. (1997)) and Tololo 0109$``$383 (Murayama, Taniguchi, & Iwasawa 1998).

The peak range of the line strength distribution function in the LOC models of Ferguson et al. for \[Ne V\] and \[Fe VII\] overlap substantially with each other. Therefore, under “ordinary” NLR conditions (i.e., solar abundances, free of dust) we would expect to see \[Fe VII\] wherever \[Ne V\] is seen. If \[Fe VII\] is as strong relative to other lines as observed in the nucleus, there should be no problem detecting it in EXT. In NUC, \[Fe VII\] $`\lambda `$6087 is about 3 times weaker than \[Ne V\] $`\lambda `$3246 and 5.6 weaker than H$`\beta `$. At this level, \[Fe VII\] should be even stronger than \[N I\] $`\lambda `$5200, or about as strong as He I $`\lambda `$4471, both of which are clearly seen in EXT. Even if it is 6–13 times weaker, as predicted by models of Binette et al. (1997) or Ferguson et al. (1997), it should be at least about as strong as \[Ar IV\] $`\lambda \lambda `$4712, 4740 or He I $`\lambda `$5876. Somehow, virtually all gaseous Fe is removed from the extension gas. With the inclusion of dust grains, \[Fe VII\] is expected to be about 74 times weaker than \[Ne V\] (Ferguson et al. 1997b ). At this level, it would be impossible to detect with our data. This strongly suggests that there is significant amount of dust in the extension allowing gas-phase Fe to deplete onto grains. This notion has been invoked to explain the emission-line spectra of Seyfert galaxies (Kingdon, Ferland, & Feibelman 1995). Neon is an inert gas and not expected to be depleted (see model calculations by Ferguson et al. 1997b ). \[Fe VII\] $`\lambda `$6087 is a coronal line, and both Ferguson et al. (1997b) and Binette et al. (1997) have suggested that coronal lines are not efficiently emitted in gas with dust. The lack of \[Fe VII\] $`\lambda `$6078 in EXT therefore is consistent with the presence of dust.

It is unlikely that the absence of Fe lines in EXT is due to the lower metallicity of the EXT region, for other metals such as oxygen and nitrogen seem to be well represented. We would expect Fe to show a normal abundance as there exists a well-known \[Fe/H\] to \[O/H\] relation for the nebula gas observed in the solar neighborhood and galactic bulge (e.g., Maciel 1999).

#### 4.1.2 Narrow Mg II

Another element which may lend itself well to diagnostics for dust is Mg since it is about as sensitive as Fe to depletion. Unlike the higher-ionization forbidden Fe lines, Mg II is complicated by several factors. It is a resonance line so it can be strongly affected by intervening dust extinction and gas absorption. On the other hand, like other low-ionization lines such as \[S II\], \[O II\], \[N II\] it may even get strengthened by photoelectronic heating of the gas by dust grains (Ferguson et al. 1997a ).

With these caveats, we now consider whether the resonant character of Mg II $`\lambda `$2800 and its strong sensitivity to dust and gas absorption suggest the presence of dust as well. Figure 9 shows the diagram of Mg II $`\lambda `$2800/\[O II\] $`\lambda `$3727 vs. \[O III\] $`\lambda `$5007/H$`\beta `$. The MB + IB photoionization models predict Mg II to be stronger than observed in both the nuclear and extended gas. Shock + precursor models show reasonable agreement to the data, but they fail for most other lines, and have been eliminated for the nuclear emission (see §3.4.2, 3.4.3). One way to weaken Mg II $`\lambda `$2800 without dust is with intervening absorbing gas, containing Mg II. Since Mg II is in ionized form, the most likely explanation is that the absorbing gas is in the ionized cones. We compare the predictions of the photoionization models taking into account viewing effects: depending on the viewing angle of the observer relative to the clouds, the spectrum of the resonant lines, like Mg II $`\lambda `$2800 will be different (Villar-Martin, Binette & Fosbury 1996). If the clouds are viewed from the illuminated face, the Mg II emission will be relatively stronger than when seen from behind. In the former case, the photons find a lower column density of Mg II (since the gas is highly ionized towards the illuminated face) and they can escape the nebula freely. However, photons that try to leave the cloud through the “non-illuminated” face of the cloud will encounter a much larger column density of Mg II and will be repeatedly absorbed.

In Figure 9 we show this effect. The upper thick solid line shows the line ratios for a nebula viewed from the illuminated surface. The lower thick solid line shows the line ratios for a nebula seen from behind. As can be seen, the difference is large. These models show that we need to view the clouds directly from the back (the non-illuminated side) to reduce the Mg II emission to the low observed values. However, this extreme view is probably not the case, for if the clouds are seen from behind, the observer would be inside the ionization cone and therefore, would have a full view of a quasar or broad line radio galaxy. Another possibility is that the absorbing gas is outside the ionized cones, but in this case the ionization of the gas cannot be explained.

Thus again, the most reasonable explanation is that the emitting gas contains dust. It could be due to depletion (Mg is about as sensitive to depletion as Fe), or to a combination of resonant scattering and dust absorption. Pure resonant scattering alone cannot explain the weakness of the line. This conclusion is consistent with the indication for dust from the absence of Fe lines, as well as the polarized flux spectrum, which is blue compared to a composite quasar spectrum (§3.3.2).

### 4.2 Origin of the Extended Gas

While the indication for dust in the nucleus and extended emission regions of IRAS P09104+4109 comes as no surprise from one of the most luminous infrared emitters, this confirmation shows that the existence of dust is extensive over a large scale, and could have important implications for the origin of the extended gas.

As suggested by Donahue & Voit (1993) for the intracluster nebular gas that they studied, the presence of dust inferred in the extension implies that EXT cannot be gas condensed directly out of the X-ray emitting intra-cluster medium (ICM). This is because dust simply cannot survive in the hot ICM in any appreciable amount. Any dust introduced in the hot ICM is expected to be destroyed long before the gas is cooled enough to be visible or gets transported to the cluster center by the cooling flow. Villar-Martin & Binette (1997) reached a similar conclusion in their finding of dust in the extended emission-line regions of radio galaxies.

Since there is no evidence that the metal abundances are anomalously low (§4.1.1), the most likely candidate for the extended gas is perhaps shreds of unfortunate members of the cluster being cannibalized by IRAS P09104+4109. Active star forming regions, either in the galaxies themselves or triggered by the interactions, are where copious amounts of dust are found. This in turn implies that the extranuclear gas is unlikely to be material expelled or outflowing from the nucleus of the central quasar. $`HST`$ WFPC2 imaging of IRAS P09104+4109 by Armus et al. (1999) does indeed show what seem like whiskers and filaments, suggestive of stripped remains from nearby cluster members. In addition, recent $`HST`$ WFPC2 and NICMOS imaging studies of ULIRGs by Surace et al. (1998) and Scoville et al. (2000) have shown that many galaxies contain numerous circumnuclear clusters of bright young stars (age $``$ 107–108 yrs), whose forming regions are often associated with dust.

The external origin for the gas is supported by the fact that many ULIRGs show evidence for interaction or merging (e.g., Duc, Mirabel & Maza 1997; Borne et al. 2000; Scoville et al. (2000)), which has been suggested to stimulate the ULIRG phase. Velocity structure of the extended nebula of IRAS P09104+4109 derived from integral field spectroscopy by Crawford & Vanderriest (1996) also suggests that the gas is probably external in origin. However, these authors do not favor the picture of the gas being merged with the cD galaxy, based on the low relative velocity ($``$ 100–200 km s-1) with respect to the nucleus.

### 4.3 Scattering Geometry

The polarizations of ULIRGs with hidden broad-line regions are generally very high ($``$ 20%–30%), suggesting that the inclination angle could be fairly substantial ($`\stackrel{>}{}`$35°). Under the assumption that the lack of a well-defined V-shape polarization fan suggests that the inclination angle $`i`$ does not exceed the half-opening cone angle $`\theta _c`$ by a large amount, we can use the morphology of the polarization image (Fig. 2) to constrain the scattering geometry of IRAS P09104+4109, using the model of Brown & McLean (1977) (see also Miller & Goodrich (1990); Miller et al. (1991); Wills et al. (1992); Balsara & Krolik (1993); Brotherton et al. (1998)). Analysis by Hines et al. (1999) has constrained the viewing inclination and half opening cone angle lie in the range $`34\mathrm{°}<i<41\mathrm{°}`$ and $`15\mathrm{°}<\theta _c<33\mathrm{°}`$, based on $`P`$= 20%. With our higher polarization of $``$ 30% from the broad Mg II and imaging polarimetry, these limits are still consistent, but we can eliminate the combination of both upper limits or lower limits for $`i`$ and $`\theta _c`$ (i.e., $`i=41\mathrm{°}`$ $`\theta _c=33\mathrm{°}`$, or $`i=34\mathrm{°}`$ $`\theta _c=15\mathrm{°}`$), as they give too low $`P`$. The same applies for the combination $`i=34\mathrm{°}`$, $`\theta _c=33\mathrm{°}`$, in which case our line of sight is just outside the cone, but $`P`$ is only 15%. $`P`$ agrees better with observations if $`i`$ and $`\theta _c`$ are closer to the upper and lower limits, respectively, but in this case their difference $`i\theta _c=29\mathrm{°}`$ is too large. If we limit the half opening cone angle to be $`\stackrel{<}{}`$40° constrained by the $`HST`$ image of Hines et al. and Armus et al. (1999), the difference $`i\theta _c`$ is minimized to $`\stackrel{<}{}`$ 10° for $`i50\mathrm{°}`$ and $`\theta _c40\mathrm{°}`$. Therefore, this appears to be the best scattering geometry for IRAS P09104+4109 consistent with observations.

## 5 Summary and Conclusions

Our high-quality Keck spectropolarimetric and imaging polarimetric data confirm the high polarization and broad Balmer emission lines in the polarized flux spectra of IRAS P09104+4109. In addition, we also detect broad Mg II in both total and polarized flux spectra of the nuclear and extension regions, indicating the presence of a hidden quasar visible only in scattered light. The narrow-line polarizations exhibit a strong positive correlation with line width, critical density and ionization potential of the transition, indicating that the line emission arise from a radially stratified gas. The lack of a clear fan-like morphology in the polarization image suggests that our viewing angle ($`i`$ 50°) is not far outside the ionization cone ($`\theta _c`$ 40°) of IRAS P09104+4109.

The emission-line spectra of IRAS P09104+4109 are consistent with AGN photoionization with contribution from both ionization-bounded and matter-bounded clouds. Under the assumption that photoionization by the central hidden quasar is the main operating mechanism, \[Fe VII\] should be detected in the extended gas and Mg II should be much stronger than observed. The absence of all Fe lines and weakness of Mg II in the extension can be readily explained if dust is mixed with the ionized gas of the NLR. Furthermore, the fact that both the nuclear and the extended continua are highly polarized with relatively blue polarized flux spectra compared to that of the average quasar also supports the existence of dust, which could efficiently scatter and bluen the light. The other possibility is that the extended gas simply is highly deficient in iron, or is metal poor. This does not seem very likely, since the strengths of the other metal lines appear to be in good agreement with solar abundance. Since grains remain intact, this in turns implies that shocks are probably not important in the extra-nuclear regions. Although the diagnostic diagrams offer somewhat inconclusive assessment of the shocks+precursor models for the extension region, there is no strong evidence for shocks in IRAS P09104+4109 from the line ratios. Ionization by pure shocks can be ruled out by the data. The existence of dust and lack of strong shocks in the extended gas also suggest that it is probably dismembered remnants of a cluster neighbor being disrupted or in the process of merging with the central cD galaxy.

Two predictions follow directly from our interpretation of the current data: The near-IR line \[Fe II\] 1.257 $`\mu `$m has been observed in the nucleus of IRAS P09104+4109 by Soifer et al. (1996), but should be absent from the extension, confirming the absence of gaseous Fe, and hence the lack of shocks and presence of dust there. Likewise, \[Ca II\] $`\lambda \lambda `$7291, 7324 should be absent in EXT spectrum, since Ca is more than 10 times more sensitive to grain depletion than Fe or Mg (Ferguson et al. 1997b ).

We thank P. Ogle and A. Putney for assistance in the observations, and L. Binette for the use of his code Mapping Ic. We are grateful to the referee for several comments, which have improved the clarity of the paper. The W. M. Keck Observatory is operated as a scientific partnership between the California Institute of Technology and the University of California, made possible by the generous financial support of the W. M. Keck Foundation. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration.


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# Can half metallic zincblende MnAs be grown?

## I Introduction

In the last few years there has been a growing interest in combining magnetotransport experiments based onto the giant magnetoresistance (GMR) in metallic magnetic multilayers with semiconductor physics . Semiconductors offer various advantages over metals such as a very long spin-lifetime , persistent spin coherence , and compatibility with existing semiconductor processing technologies. These properties pave the way for using semiconductors as media for storing coherence and realizing elements for solid-state quantum computation . The natural extension of GMR to semiconductors is in a hybrid spin-valve where the magnetic elements are either magnetic metals or diluted magnetic semiconductors  and the non-magnetic elements are ordinary semiconductors. In both cases it is essential to inject spins into the non-magnetic semiconductors and this is a formidable challenge.

So far spin-injection into semiconductors from metallic contacts has been elusive  with GMR signals smaller than 1% . In contrast spin-injection from diluted magnetic semiconductors has been more successful and evidence of polarized currents either into III-V  and II-VI  semiconductors has been demonstrated. In both cases the polarization is observed by optical techniques, which makes the integration of such systems in present semiconductor technology very difficult and all electronic systems would be more technologically desirable. Recently it has been suggested  that a spin-valve with a conventional injector-detector geometry made by metallic contacts cannot present large signals at equilibrium due to the very different resistivities of the contacts and the semiconductor spacer. Much larger signals are predicted by using half-metallic contacts or diluted magnetic semiconductors.

From the point of view of the materials the system formed by GaAs as non-magnetic semiconductor and by MnAs and Ga1-xMnxAs respectively as magnetic metal and diluted magnetic semiconductor is the most promising for spintronics applications. For the metallic component in metal/semiconductor structures, MnAs presents several advantages over transition metals. MnAs grows epitaxially onto GaAs in the hexagonal NiAs-type structure. This structure is characteristic of all bulk MnX compounds with X=As, Sb and Bi. High quality all-epitaxial MnAs structures can be grown onto commonly used GaAs  and Si . For MnAs/GaAs the interfaces are thermodynamically stable since the materials share the As atoms and the growth process is completely compatible with existing III-V MBE technology.

Another attractive prospective crystal structure for MnAs is the zincblende structure. Recent density functional calculations  have shown that the latter, which can be obtained in principle in the limit of 100% doping from GaxMn1-xAs, is a half-metal. This makes zincblende MnAs very promising for spintronics because it will allow the intrinsic difficulty of injecting spins into semiconductors to be overcome . Unfortunately to our knowledge zincblende MnAs has never been successfully grown.

In this paper we investigate, by using density functional calculations, the stability of the NiAs-type MnAs with respect to the hypothetical zincblende structure. In particular we look for growth conditions (for example strains from the growing substrate, volume compressions) which can enable the zincblende phase to be made. One of the main results of this analysis is that the zincblende structure cannot be stabilized either by lattice stretching nor by compression. We also consider the magnetic properties of the NiAs-type MnAs grown onto GaAs with different crystalline orientations and lattice distortions. Finally we look at the nature of the chemical bonding in zincblende MnAs. This is particularly important since the tetrahedral coordination of the Mn atoms is one of the key elements for understanding the properties of magnetic diluted III-V semiconductors.

The remainder of this paper is organized as follows. In the next sections we will briefly discuss the calculation technique and provide some information regarding the lattice structures considered and their properties. Then we will move on to analyze the stability of the NiAs-type MnAs under compression and distortion of the unit cell. In section V we will consider the zincblende structure and we will compare its structural properties with the NiAs-type. Finally we will perform a fit onto a tight-binding model in order to analyze the details of the chemical bonding in zincblende MnAs.

## II Computational Details

We compute the electronic structure of MnAs with both NiAs-type and zincblende lattice structures using a plane wave pseudopotential implementation of density functional theory  with the local spin density approximation. The use of pseudopotentials for the study of magnetic systems, although not yet as popular as all electron methods, is now well documented . We use the optimized pseudopotentials developed by Rappe et al.  for our Mn pseudopotential, allowing us to use a small cutoff energy for the plane wave expansion in the total energy calculation of the solid. This is achieved by minimizing the kinetic energy in the high Fourier components of the pseudo wave function. The reference configuration for our Mn is 4s0.754p0.253d5 with core radii of 2.0, 2.15 and 2.0 a.u. and we use the usual Kleinman-Bylander separable form with two projectors for each angular momentum . For As we use the standard Hamann-Schülter-Chiang pseudopotential  with one projector for each angular momentum. The pseudopotentials were tested by comparing the pseudoeigenvalues with those generated by all electron calculations for several atomic and ionic configurations. We also checked the portability by calculating the equilibrium lattice constant of GaAs and the dependence of the magnetization on the unit cell volume of hypothetical fcc Mn. Both are in excellent agreement with all electron calculations. Moreover the Mn pseudopotentials has been successfully used in earlier studies of perovskite manganites .

Total energy and band structure are calculated by using the code SPECTER . This is a spin-polarized implementation of density functional theory written in C, which originated from the program CASTEP 2.1 . The plane wave cutoff is fixed to 870 eV ($``$63 Ry) and we use a simple electron density mixing scheme for convergence developed by Kerker  with variable Gaussian broadening between 0.8 and 10-4 eV. We use a $`4\times 4\times 4`$ Monkhorst-Pack grid for the zincblende structure and a $`3\times 3\times 3`$ for the NiAs-type structure. This leads respectively to 10 and 6 $`k`$-points in the corresponding irreducible Brillouin zones. Stability of the results with respect to $`k`$-point sampling has been carefully checked and the present choice represents a good compromise between accuracy and computation time.

## III Crystal Structures

The NiAs-type lattice structure is an hexagonal structure (space group P$`6_3`$/mmc) with 4 atoms in the primitive unit cell (see figure 1). It is the equilibrium lattice structure of the pnictides formed with Mn at room temperature. Bulk MnAs has lattice constants of a=3.7Å and c=5.7Å and is a ferromagnetic metal with a Tc of 318K. Above Tc it undergoes a phase transition to a paramagnetic state involving also a structural change to the hexagonal MnP-type lattice structure (space group Pnma) with a 2% volume reduction . A further structural phase transition back to the NiAs-type phase is observed at 398K with the material remaining paramagnetic.

MnAs can grow epitaxially onto GaAs in several possible crystalline orientations with respect to the GaAs substrate, depending on the growth conditions. In particular when MnAs grows onto (001) GaAs two orientations can occur . The first one, which is usually called type A, has growth plane ($`\overline{1}`$100) and epitaxial relationship \[$`\overline{1}\overline{1}`$20\]MnAs$``$GaAs and MnAs$``$\[$`\overline{1}`$10\]GaAs, while the second, known as type B, has growth planes ($`\overline{1}`$101) and ($`\overline{1}`$102) and epitaxial relationship \[$`\overline{1}\overline{1}`$20\]MnAs$``$\[$`\overline{1}`$10\]GaAs and \[1$`\overline{1}`$20\]MnAs$``$GaAs. Moreover MnAs can be grown onto (111) GaAs  with growth direction along the c axis of the hexagonal cell and epitaxial relationship (0001)MnAs$``$(111)GaAs, \[$`\overline{1}`$100\]MnAs$``$\[11$`\overline{2}`$\]GaAs and \[$`\overline{2}`$110\]MnAs$``$\[1$`\overline{1}`$0\]GaAs. All these phases have the easy axis of magnetization along the c axis of the hexagonal cell. The saturation magnetizations (Ms) are very different, being 416 emu/cm3, 331 emu/cm3  and 640 emu/cm3  respectively for type A, type B and (111) GaAs grown MnAs. Moreover for MnAs MBE-deposited onto GaAs the saturation magnetization depends on the number of monolayers deposited , suggesting that relaxation of the lattice has an important influence on the magnetic properties. In what follows we will show that these changes of the saturation magnetization can be correlated with distortions of the hexagonal unit cell resulting from matching to the substrate.

Bulk zincblende MnAs is unstable, and zincblende structure thin films have not been demonstrated conclusively . However Mn can be incorporated into epitaxial layers of GaAs with concentrations beyond its solubility limit by using low temperature MBE techniques . The highest concentration obtained so far is $`x=0.07`$ for Ga1-xMnxAs, above which the Mn atoms segregate forming clusters of MnAs with NiAs-type structure. Nevertheless the low concentration limit is reproducible. Mn in GaAs acts both as a source of localized spin and also as an acceptor, providing electrical carriers (holes). (Ga,Mn)As is ferromagnetic for concentration above $`x=0.005`$ although the origin of the ferromagnetism is still a matter of debate. In section V we will study the limit of $`x=1`$ in order to understand the nature of the chemical bond of Mn tetrahedrally coordinated with As.

## IV NiAs-type MnAs

In this section we look at the magnetic properties and structural stability of the NiAs-type phase. In figure 2 we present the band structure for ferromagnetic MnAs with lattice parameter corresponding to the experimental bulk values (a=3.7Å c=5.7Å ). The two lower bands correspond to the 4s states of As and the following 16 to hybridized p-d bands. This band structure is characteristic of all the Mn-based pnictides  and we can identify three distinct regions: i) a low energy p-d bonding region (between -6 and -2.5 eV for the majority band and between -6 and 0 eV for the minority), ii) an almost dispersionless intermediate region ($``$-2.0 for the majority and $`1`$ for the majority band) and iii) a high energy p-d antibonding region (between -1.5 and 3 eV for the majority band and between 1.5 and 4 eV for the minority). The ferromagnetism is mostly due to the spin-splitting of the degenerate d bands, although a rigid shift model cannot be applied due to the strong p-d interaction. We will see in the next section that p-d interaction is also very strong in the zincblende structure.

Turning our attention to the structural properties we calculate the total energy and the magnetic moment per MnAs pair as a function of the volume occupied by a pair of atoms. We fix the ratio between the hexagonal axes to c/a=1.54, which corresponds to the experimental value for bulk MnAs. The results are presented in figure 3.

Our calculated equilibrium volume is 31.123 Å3 which is slightly smaller than the experimental one of 33.789 Å3. This small discrepancy can be explained by a general tendency of the LDA to underestimate the equilibrium volume. We also note that the structure is very stable with respect to compression and expansion of the unit cell around the equilibrium value (volume changes of the order of 50% give energy changes of approximately 1 eV). Our calculated magnetization $`M_s`$ at equilibrium is between 2.5 and $`3.0\mu _B`$ which is smaller than that found experimentally ($`3.4\mu _B`$). Nevertheless it is notable that the magnetization is very sensitive to the volume around the equilibrium position, and small volume changes can produce large changes in the magnetization. For large compressions the system evolves to a paramagnetic state. This transition is not directly comparable with experiments on MnAs under pressure  since a structural transition to the MnP-type structure and a magnetic transition to a mixed ferromagnetic and antiferromagnetic phase are experimentally observed for pressures above 4 kbar. In contrast, for volumes larger than the equilibrium volume we observe a saturation of the magnetic moment per MnAs pair to a value around 4$`\mu _B`$. This saturation can be understood by comparing the band structures of Fig.2 with those obtained for an expanded structure (a=4.3Å c=6.62Å with a volume per MnAs pair of 53.03Å3) presented in Fig.4. First we observe that there is a large shrinking of the Mn d bands without a drastic change of their centers with respect to the Fermi energy. As a result of the strong p-d interaction the minority p bands below the Fermi energy are pushed to higher energies, while the majority p bands above the Fermi energy are pulled to lower energy. This increases the number of occupied majority states and decreases the occupation of minority states resulting in a global increase in the magnetic moment of the system.

The saturation of the magnetization to a value of $`4\mu _B`$ can be explained by considering charge transfer from Mn to As. Three electrons will be transferred from each Mn to a neighboring As in order to fill completely the electronegative As atoms’ 4p shell. This leads to an atomic configuration of Mn with four electrons in the valence, which arrange themself following Hund’s rules and produce a magnetic moment of 4$`\mu _B`$. The charge transfer is not complete for unit cell volume corresponding to the experimental value because of the strong p-d interaction. This p-d interaction in fact leads also to a quite large negative polarization of the anions (-0.23$`\pm `$0.05$`\mu _B`$), which has been observed with neutron scattering . For stretched unit cells, the p-d hybridation is reduced and a more ionic configuration is resumed.

We finally look at the magnetization and the total energy of distorted cells. We consider cells with a volume equal to that of bulk MnAs and calculate the energy and the magnetization as a function of the cell aspect ratio c/a. Our results are presented in Fig.5

Several interesting aspects must be pointed out. First note that the energy scale is much smaller than that of Fig.3. The total energy for aspect ratios from 1.4 to 1.7 changes only by 0.25 meV (which is equal to $`k_BT`$ at room temperature). By comparing figures 3 and 5 one can conclude that NiAs-type MnAs can accommodate large distortions, which are much less energy demanding than volume changes. This can be easily understood by using a simple geometrical argument. Consider the nearest neighbor distance dMn-As as a function of the lattice constant a for fixed cell volume

$$\mathrm{d}_{\mathrm{M}nAs}=\frac{\mathrm{a}}{\sqrt{3}}\sqrt{1+\frac{V_0^2}{\mathrm{a}^6}},$$
(1)
where $`V_0`$ is the volume occupied by a Mn-As pair. It clear that dMn-As is non-monotonic with a minimum at $`\mathrm{a}=(2V_0)^{1/6}`$, which is 3.629Å in the case of bulk MnAs. Moreover dMn-As does not vary much with the lattice constant a around this minimum. For c/a increasing from 1.3 to 1.8, a increases by about 10% while dMn-As increases by $`1`$%. Since the total energy does not vary considerably as a function of the Mn-As bond angle but only as a function of its bond length, we can conclude that the Mn-As bond is largely ionic and dominates the total energy. In fact for the lattice distortions considered the second nearest neighbor distances (As-As and Mn-Mn) change drastically, while the first nearest neighbor distance (Mn-As) is almost constant. This produces no appreciable change in the total energy suggesting that the latter is dominated only by the Mn-As bond. Moreover because of the absence of any strong angular dependence we can also conclude that the Mn-As has a large ionic component.

Our calculated tiny energy variation for even large distortions, combined with the large change in magnetization at small distortions explain most of the properties of the different epitaxial orientations of MnAs onto GaAs. In fact it is worth noting that a large change of the magnetization occurs for ratios c/a just above the one corresponding to the bulk. The magnetization passes from a high magnetization region c/a$`<`$1.54 to a low magnetization region c/a$`>`$1.54. This is very important since large changes of the magnetization have been observed in MnAs grown onto GaAs with different crystalline orientations (type A, type B and MnAs onto (111) GaAs). It is difficult to correlate directly the deformation of the cell with the magnetization observed in experiments since a complicated surface reconstruction occurs  and a detailed characterization is not easy. We do not want to go into details of this intricate issue and we only suggest that the reduction of the magnetization of MnAs grown onto GaAs may be due to large deformation of the hexagonal lattice.

## V Zincblende MnAs

We now consider MnAs with the zincblende lattice structure. In Fig.6 we present the total energy as a function of the lattice constant for MnAs and also compare the total energy of the same structure when the magnetic moment is fixed either to 0$`\mu _B`$ (paramagnetic phase) and to 4$`\mu _B`$ (half-metallic phase). The equilibrium lattice constant is found between 5.6Å and 5.7Å which is very similar to the lattice constant of GaAs. Such a value is smaller (as we would expect within the LDA) than that predicted from the linear extrapolation of the experimental lattice constant of Ga1-xMnxAs for $`x1`$ (5.89Å) . It is also smaller than another LDA result obtained with the FLAPW method (5.9Å) . This could be due to the pseudopotential method used here or differences in convergence or sampling between the two calculations. We also notice that the paramagnetic phase becomes energetically favorable for a=5.0Å, where a ferromagnetic to paramagnetic transition is predicted. In contrast, for lattice spacings larger than 5.8Å a transition to an half-metallic state is predicted. This is a very important result since half-metallicity is one of the conditions required to obtain large signals in a semiconductor spin-valve .

The behavior of the magnetization as a function of the unit cell volume is summarized in Fig.7.

We notice that Fig.7 looks similar to its counterpart for the NiAs-type structure (Fig.3) although in the latter no transition to an half-metallic state is found. This fundamental difference between the two structures can be understood by looking at the band structure of zincblende MnAs in Fig.8.

We first note that, excluding the presence of the Mn d bands, the bandstructure closely resembles that of the non-magnetic III-V semiconductors. Consider the majority bands first. By symmetry analysis we can easily identify the lower lying As s states (lowest band, $`\mathrm{\Gamma }_1`$ at the $`\mathrm{\Gamma }`$ point), the As p valence band (first $`\mathrm{\Gamma }_{15}`$ point above $`E_\mathrm{F}`$) and the first of the conduction bands (first $`\mathrm{\Gamma }_1`$ point above $`E_\mathrm{F}`$). However, due to the strong interaction with the Mn d states, the As p bands (top of the valence bands in GaAs) are pushed toward higher energies and become half filled. The Mn d bands, which are split into the doubly degenerate $`e_g`$ band ($`\mathrm{\Gamma }_{12}`$) and the triply degenerate $`t_{2g}`$ band ($`\mathrm{\Gamma }_{15}`$) are below the Fermi energy and entirely occupied. Therefore one can conclude that two important interactions are present: i) the s-p interaction giving rise to the $`sp^3`$ bond typical of non-magnetic semiconductors and ii) the p-d interaction responsible for the magnetism, which sets the position and the dispersion of the As p band. Note also that in contrast to the prediction from crystal field theory, the $`e_g`$ orbitals possess higher energy than the $`t_{2g}`$. This is also due to the strong p-d interaction. If we now turn our attention to the minority band, we can find most of the features of the majority. The main difference is the large split between the $`t_{2g}`$ and the $`e_g`$ states, which gives rise to a large gap in the band structure.

We observe that the Fermi energy cuts through the band center of the high dispersion p band in the majority band, and through the band edge of the almost dispersionless d band in the minority. This is very important from the point of view of the transport, since very different spin-dependent effective masses are predicted. When the lattice constant is increased, we expect a general narrowing of all the bands. This does not affect qualitatively the majority band. However for some critical lattice spacing the band edge of the $`e_g`$ band in the minority spin shifts above $`E_\mathrm{F}`$ giving rise to a semiconducting behavior. This generates the half metallicity.

In summary, if we start from the atomic configuration for Mn and As, the mechanism giving rise to the magnetism is the transfer of one electron from the Mn d orbitals to the As p shell in order to form the $`sp^3`$ bond. The remaining 4 electrons in the Mn d shell maximize the local magnetic moment of Mn due to Hund’s coupling and the final state turns out to be ferromagnetic due to the strong p-d interaction. Note that these are features of the tetrahedral coordination and are absent in the NiAs-type structure, where no half metallic state is predicted.

Finally we look at the stability of the zincblende structure with respect to the NiAs-type. The total energy and the saturation magnetization of both the structures as a function of the volume occupied by a MnAs pair are presented in Fig.9.

It is clear that the NiAs-type has a much lower total energy and also a more compressed lattice. Therefore it is the stable structure at all the thermodynamically accessible pressures. This is consistent with the very small dilution limit of Mn in zincblende GaAs and with the fact that the annealing usually induces segregation of MnAs NiAs-type particles within the GaAs matrix .

We also note that for very expanded unit cells the zincblende structure becomes stable with a crossover volume which corresponds to a zincblende lattice constant of 5.8Å. However this large volume increase in the NiAs-type structure is very unlikely to occur, even if the lattice constants are forced to be large by growing onto substrates with large mismatch. As we noted previously, the NiAs-type structure can easily accommodate large cell distortions (Fig.5). Therefore, at equilibrium it is energetically more favorable for the system to distort the cell, instead of increasing the volume and inducing a NiAs-type to zincblende transition.

Finally we investigate the effect of the anion size on the stability properties of the zincblende structure. Our hope is that for larger ionic radii the NiAs-type structure should become more rigid and a transition to the zincblende structure at large volume may be induced. We perform the same calculations described above for MnBi both with NiAs-type and zincblende structure (bulk MnBi is a ferromagnetic metal at room temperature with NiAs-type structure and lattice constants a=4.17Å, c=5.764Å). We did not find any relevant qualitative difference with respect to the MnAs case (see Fig.10) and this is related to the geometrical argument presented in section IV. Hence we conclude that, for all the Mn-pnictides, the NiAs-type is the more stable crystalline structure and a transition to zincblende structure can be obtained only with highly non-equilibrium methods.

## VI Mn-As bond in the zincblende structure

Finally, to analyze the detailed nature of the Mn-As bonding in the zincblende lattice we perform a tight-binding fit to our calculated LDA band structure. We use a fitting algorithm included in the package OXON  which minimizes the following function

$$f(E_n,\stackrel{}{\gamma })=\underset{n}{}\alpha _n|E_n(k)E_n^c(k,\stackrel{}{\gamma })|,$$
(2)
where $`\stackrel{}{\gamma }`$ is the $`m`$-dimensional vector containing the Slater-Koster tight-binding parameters , $`\alpha _n`$ is the weight assigned to the eigenvalue $`E_n`$ and $`E_n^c`$ is the computed eigenvalue. We consider first (Mn-As) and second (Mn-Mn and As-As) nearest neighbor couplings. This interaction set has been shown to reproduce correctly the valence band and the first of the conduction bands of diamond-like semiconductors . In the case of MnAs the presence of the Mn d band makes the fitting procedure more complicated then in non-magnetic semiconductors. However we do not need to introduce any ad hoc excited state (such as $`s^{}`$) to fit the valence band and the first conduction band as is frequently done in the literature . The fit has been performed using 350 eigenvalues which correspond to the lowest 10 energies calculated at 35 $`k`$-vectors and the weight is chosen to be 1 for each eigenvalue. We perform two independent fits for the majority and minority band allowing both the on-site energies and the hopping integrals to be different.

In figures 11 and 12 we present the best fits for the majority and minority spin band respectively. We note that the agreement with the ab initio bands is remarkably good, in particular for the lower lying bands. The highest bands are not well reproduced (in particular for the majority spin) because we did not include higher energy bands in the fit. The complete parameterization giving rise to the bands in figures 11 and 12 is provided in tables I and II.

Several important points must be stressed. First we note that the major difference between the majority and the minority parameters is the value of the Mn 3d and As 4p on-site energies. The on-site energy of the 3d Mn orbitals coincides with the position of the $`e_g`$ states, which by symmetry are weakly coupled to the other bands. By contrast the $`t_{2g}`$ states are strongly coupled to the above As p band and this coupling is strongly spin dependent. From table II one can see that the dominant hopping integrals are along the Mn-As bond and that the parameters are quite similar for the two spin directions. The only parameters which differ strongly for up and down spin are the sd$`\sigma `$, pd$`\sigma `$ and pd$`\pi `$ elements. These govern the repulsion of the $`t_{2g}`$ Mn d bands and the As p bands and are responsible for the large $`e_g`$-$`t_{2g}`$ splitting in the minority band.

Finally we check our hypothesis on the formation of a strong $`sp^3`$ bond by comparing the ss, sp and pp hopping integrals for MnAs with those of GaAs, which have been obtained with the same fitting procedure from our calculated LDA band structure. The GaAs parameters are shown in table III and their magnitude is clearly comparable with the MnAs case. Moreover also the second nearest neighbor pp$`\sigma `$ and pp$`\pi `$ integrals, which are the only second nearest neighbor parameters with appreciable amplitude and the ones that describe most of the dispersion of the As p band along K$`\mathrm{\Gamma }`$, are very similar. This clearly suggests the formation of a strong $`sp^3`$ bond in MnAs together with a strong p-d hybridation.

## VII Conclusion

We have investigated theoretically the structural and magnetic properties of the hexagonal NiAs-type and the zincblende phases of MnAs. From the analysis we conclude that the NiAs-type structure is more stable at all thermodynamic pressures. A phase transition to the zincblende structure is predicted for volume stretching, which in principle could be obtained by growing onto a substrate with large lattice mismatch. However the NiAs phase can accommodate large lattice distortions which preserve the Mn-As nearest neighbor distance and a transition to a zincblende phase looks very unlikely.

We have also investigated the zincblende phase in more detail, since the tetrahedral coordination is crucial for the physics of diluted magnetic semiconductors. By performing both ab initio calculations and tight-binding fitting we see that two important effects are present: i) the formation of a stable $`sp^3`$ bond and ii) a strong p-d hybridation, which splits the Mn d bands and gives rise to ferromagnetism. In particular for large lattice spacings the zincblende structure is predicted to be half metallic.

Acknowledgments: We would like to thank G. Theurich for having provided and supported the use SPECTER and M. Fearn and A.P. Horsfield for the tight-binding package OXON. This work made use of MRL Central Facilities supported by the National Science Foundation under award No. DMR96-32716. This work is supported by the DARPA/ONR under the grant N0014-99-1-1096, by ONR grant N00014-00-10557 and by NSF-DMR under the grant 9973076. Useful discussions with N. Samarth, D.D. Awschalom and L. Sham are kindly acknowledged.


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# Boundary effects in extended dynamical systems

## 1 Introduction.

Most of our current knowledge of spatiotemporal chaos comes from its analysis in the infinite size limit or from simulations in finite domains with periodic boundary conditions. However, different geometries or boundary conditions may lead to substantially different dynamical behavior. We will exemplify this assertion by showing results from three different extended dynamical systems in which the dynamics is strongly influenced by the boundaries.

## 2 Frozen spatial chaos induced by boundaries

We first show how the presence of nontrivial boundaries can induce the appearance of spatial chaos in a system for which no chaotic behavior is found neither in the infinite size limit nor with purely periodic boundary conditions. The model we consider is a nonlinear diffusion equation of the Fisher-Kolmogorov type: $`_tA=^2A+AA^3`$. The real quantity $`A=A(x,y,t)`$ is a twodimensionally extended field. When solved in doubly periodic integration domains, regions in which $`A\pm 1`$ form, grow, and compete until one of the two phases takes over the whole system. When solved in regions such that Dirichlet (that is $`A=0`$) conditions are applied in lateral boundaries which are not straight but undulating (see Fig. 1) the result is different: Frozen states in which the $`A=+1`$ and $`A=1`$ phases alternate in space become stable and attract most of the initial conditions. The alternation of the two phases is random and produces static but spatially chaotic configurations. The justification of the ’chaotic’ adjective can be done with different dynamical systems tools. For example Fig. 1b shows a Poincaré map of some of the spatial configurations obtained from an approximation to our model equation. KAM tori and other fractal structures are evident, in direct analogy with the classical picture of Hamiltonian systems with chaotic time trajectories. Theoretical arguments can be developed to show that the effect of the spatially undulated boundaries on the spatial pattern is similar to time-periodic parametric forcing in common temporal dynamical systems, from which the above chaotic phenomenology can be understood. Further details are given in

## 3 Average patterns of spatiotemporal chaos.

Chaotic pattern dynamics in many experimental systems  show structured time averages. In this second Section, we suggest that simple universal boundary effects underlie this phenomenon and exemplify them with the Kuramoto-Sivashinsky equation in a finite domain. Figure 2b shows a structured average pattern for the Kuramoto-Sivashinsky equation in one dimension ($`\dot{\phi }=_x^2\phi _x^4\phi +(_x\phi )^2`$) with stress-free boundary conditions (null first and third spatial derivatives at the boundaries). In contrast, the strong fluctuations of the instantaneous field are also shown in Fig. 2a for comparison. As in the experiments, the average pattern recovers the symmetries which are respected by both the equation and the boundary conditions (in this case left-right symmetry) locally broken in the chaotic field. The amplitude is strongest at the boundaries and decays through the center of the average pattern. The strength of the oscillations in the average pattern follows a $`L^{1/2}`$ dependence on system size. Plateaus in the average-pattern wavenumber as a function of the system size are observed. Most of these observations are also found in experimental systems for which the Kuramoto-Sivashinsky equation does not apply, thus indicating its generic, mainly geometrical, origin: what is relevant for these phenomena to appear is the occurrence of strong enough chaotic fluctuations in the presence of non-trivial boundaries.

## 4 The complex Ginzburg-Landau equation in bounded domains.

In our third example, the effect of a finite geometry on the two-dimensional complex Ginzburg-Landau equation (in the Benjamin-Feir stable regime) is addressed. Boundary conditions induce the formation of novel states. For example target like-solutions (Fig. 3a-b) appear as robust solutions under Dirichlet boundary conditions, whereas they are not observed under periodic boudary conditions. Dirichlet boundary conditions play a double rôle as sources (or sinks) of defects and as emitters of plane waves. The interplay between these two properties of the boundaries gives rise to interesting behavior. In a square, walls emit waves that develop shock lines when they cross. Spiral defects form chains anchored by these shock lines. In circular domains, however, the emission is definitively dominated by the internal spiral defects. In a stadium geometry (Figs. 3c-d), typically a chain of defects links the centers of the circular regions. Synchronization of boundary wave emission is also found. Most of these phenomena can be understood from the emission properties of Dirichlet walls.

## 5 Conclusions.

We have shown three examples where the boundary conditions play a key rôle in extended dynamical systems. Further work is needed to clarify the degree of universality of these results and to find general properties of different kinds of boundaries.

Financial support from DGICyT projects PB94-1167 and PB97-0141-C02-01 is greatly acknowledged.