format: text

text:
# DID EGRET DETECT DISTANT SUPERNOVA REMNANTS?

## 1  INTRODUCTION

When analyzing the $`\gamma `$-ray detections in the COS-B and partial EGRET catalogs, it was commonly believed that SNRs more distant than a few kpc from Earth could not have been detected by these experiments. The inverse square dependence of the flux on the distance to the source was, of course, critical in reaching such a conclusion. However, it is not only the distance but also the molecular environment that is crucial in determining detectability. In this presentation we analyze, in the light of new CO studies of SNRs, whether EGRET could have detected SNRs lying farther away than 5 kpc from Earth.

## 2  EGRET SOURCE – SUPERNOVA REMNANT PAIRS

Table 1 shows those 3EG sources that are spatially coincident with SNRs listed in the latest version of Green’s Catalog (2000). From left to right, columns are for the $`\gamma `$-ray source name, the measured flux in the summed EGRET phases P1234 (in units of $`10^8`$ ph cm-2 s-1), the photon spectral index $`\mathrm{\Gamma }`$, the EGRET class of source (em for possibly extended and C for confused), the variability indices $`I`$ (as in Torres et al. 2001) and $`\tau _{\mathrm{lower}\mathrm{limit}}^{\mathrm{upper}\mathrm{limit}}`$ (as in Tompkins 1999), information about coincidences with known radio pulsars (“y” stands for a known pulsar within the error box), the SNR identification (including other usual names when available), the angular distance between the center of the $`\gamma `$-ray source position and the center of the remnant (in degrees), the size of the remnant (in arcmin), and the SNR type T (S for shell-like emission, F for filled-centre or plerionic remnant, and C for composite). The Poisson probability for the 19 coincidences shown in that table to be a chance effect (computed using thousands of simulated sets of EGRET sources, by means of a numerical code described elsewhere, Sigl et al. 2001) is less than $`1.05\times 10^5`$. Table 1 presents as well other features of the SNRs in the coincident pairs. Distances are only approximate since several different values for the same SNR can be found in the literature. When no direct determination is available, estimates can be made using the radio surface brightness-to-diameter relationship, known as $`\mathrm{\Sigma }D`$ (e.g. Case & Bhattacharya 1998).

Using the estimated distance to each remnant in Table 1, we have calculated the approximate intrinsic $`\gamma `$-ray luminosity (in the energy range 100 MeV–10 GeV, using the observed EGRET flux and photon indices, assuming isotropic emission). Figure 1 shows the computed luminosities as a function of the photon spectral index and the distance to each of the SNRs involved in Table 1. Looking at the left panel of Figure 1, three different parts of that plot appear to be distinguishable. First, at the bottom right, we find two sources presenting the highest spectral indices together with the highest levels of variability. It is unlikely that these two sources are related with the involved SNRs. Three sources, at the upper left corner, also appear, a priori, to be unlikely related with the SNR: a tentative blazar classification has been made for one of them (Halpern et al. 2001a), whereas for the others, a high luminosity at too low spectral index would be required for Fermi’s mechanism to be operative. Confusion related to their close position towards the center of the galaxy would make any identification even more dubious. The third region in the plot, the central one, which apparently shows a tendency to increase the required luminosity when increasing the photon spectral index, encompasses the rest of the sources. All the likely a priori candidates studied in the literature before lie there, including the well studied W44, IC433, W28, and W66.

## 3  DISTANT SNRS AS GAMMA-RAY SOURCES?

Disregarding the EGRET sources spatially close to, maybe even physically associated with, the galactic center, there are 5 cases in Table 1 which coincide with SNRs apparently located farther away than 5 kpc. Of these, 3EG J1714-3857, has been thoroughly studied in recent years (e.g. Slane et al. 1999, Butt et al. 2001, 2002, Muraishi et al. 2000). This is probably the most compelling case for acceleration of protons up to TeV energies in a SNR, with the bulk of the observed GeV $`\gamma `$-rays being produced by proton-proton interaction and subsequent pion decays. The distance to the associated SNR, G347.3-0.5, is estimated to be $`6`$ kpc (Slane et al. 1999).

In the case of 3EG J1714-3857, we associated the unidentified EGRET GeV $`\gamma `$-ray source with a very massive ($`3\times 10^5M_{}`$) and dense ($`500`$ nucleons cm-3 ) molecular cloud interacting with the TeV $`\gamma `$-ray emitting, spatially coincident, SNR G347.3-0.5. Since the cloud region is of low radio and X-ray brightness, we were able to dismiss an electronic origin for the bulk of the GeV emission there. Furthermore, the ambient cloud medium is directly measured to be unusually excited, suggesting that it is indeed being overtaken by the SNR shock front. A picture then emerges where, even when the SNR lie farther than $``$5 kpc, it was possible for EGRET to detect it (Butt et al. 2001). A question then naturally arises: could EGRET have detected even farther SNRs?

### 3.1  3EG J1102-6103 – SNR G290.1-0.8 (MSH 11-61A)/289.7-0.3

The line of sight to 3EG 1102-6103 intersects both the near and far sides of the Carina spiral arm, at velocities near $`20`$ km s-1 and $`+20`$ km s-1 respectively. There is a distinct gap in the near side of the Carina arm in the direction of the 3EG source, with almost no molecular gas within $`1`$ deg of the source direction (see, e.g., Figure 2 of Dame, Hartmann, & Thaddeus 2001). On the other hand, there is a very massive molecular complex in the far Carina Arm overlapping the direction of the 3EG source; this complex is No. 13 in the Carina Arm cloud catalog of Grabelsky et al. (1988). There is little doubt that the two component clouds, labeled A and B in Figure 14 of Torres et al. (2002) are part of the same complex, since they have approximately the same velocity of 22 km s-1, and are connected smoothly by weaker emission, also at the same velocity. Also, the HII regions are evidence of abundant on-going star formation in this molecular complex which additionally supports the association of the SNR. Assuming a flat rotation curve beyond the solar circle, the kinematic distance of the complex is 8.0 kpc and its total molecular mass is 2.1 $`\times 10^6M_{}`$.

It is worth noting that the composite CO line profile of cloud B is very broad and complex, suggesting possible interaction with SNR G290.1-0.8. In the case of cloud A, its radius ($``$48 pc) and composite linewidth (17 km s-1 FWHM) are roughly consistent with the radius-linewidth relation found for large molecular complexes by Dame et al. (1986). For cloud B, however, its linewidth ($``$27 km s-1) is about a factor of 3 too large compared to its radius ($``$28 pc). The coinciding SNR G289.7-0.3 is far from Cloud B, in a region of low molecular density. It is extremely unlikely that this SNR is related with the 3EG source in question. The only remaining candidate is, then G290.1-0.8. The total molecular mass within the 95% confidence radius of the 3EG source is 7.7 $`\times 10^5M_{}`$ and most of it is localized in Cloud B (4.5 $`\times 10^5M_{}`$).

Assuming typical values for the energy of the explosion ($`E_{51}`$=1) and the unshocked ambient density ($`n=0.1`$cm-3) we obtain a CR enhancement factor of $`250`$. Assuming that the same CR enhancement is applicable to the cloud overpredicts the EGRET flux by about a factor of 10. Even with an average CR enhancement factor within the cloud ten times lower than within the SNR, it is at least possible, then, that 3EG J1102-6103 and SNR G290.1-0.8 are indeed related. Note that Bremsstrahlung, which we have neglected, will contribute still more to the predicted flux from SNR-cloud interactions. If the outlined scenario is correct, GLAST and AGILE will observe a strong, compact $`\gamma `$-ray source coincident with the position of Cloud B.

### 3.2  3EG J1639-4702 – SNR G337.8-0.1/338.1+0.4/338.3+0.0

Based on HI absorption seen all the way up to the terminal velocity, Caswell et al. (1975) placed the SNR G337.8-0.1 beyond the tangent point at 7.9 kpc. Koralesky et al. (1998) detected maser emission in the SNR at $`45`$ km s-1, implying a far kinematic distance of 12.4 kpc. As Figure 17 of Torres et al. (2002) shows, there is a very massive giant molecular cloud adjacent to the SNR in direction and close to the associated maser in velocity ($`56`$ km s-1). The far kinematic distance for this giant molecular cloud is favored by (1) its likely association with both the far-side maser just mentioned and a group of far-side HII regions (group 5 in Georgelin & Georgelin 1976); (2) its location very close to the Galactic plane; and (3) the radius linewidth relation for giant molecular clouds (Dame et al. 1986). The mean velocity of the complex is $`56`$ km s-1, implying a far kinematic distance of 11.8 kpc.

Taking the total CO luminosity of the giant molecular cloud to be that in the range $`l=337.625`$ to $`338.25`$, $`b=0.25`$ to $`0.25`$, and $`v=65`$ to $`45`$ km s-1, the total molecular mass is $`5\times 10^6M_{}`$; this mass may be overestimated by 10-20% owing to the inclusion of emission from gas at the same velocity at the near kinematic distance. Even with this correction, this giant molecular cloud ranks among the few most massive in the Galaxy (see, e.g., Dame et al. 1986); its composite CO linewidth of $`20`$ km s-1 is correspondingly very large. Adopting a mean radius of 0.31 deg, or 65 pc at 11.8 kpc, the mean nucleon density of the cloud is 176 cm-3. The total mass within the 95% confidence radius of the 3EG source is $`7.6\times 10^6M_{}`$; this mass too may be overestimated by 10-20% owing to inclusion of near-side emission.

Again, there is so much molecular material that a conservative enhancement factor would be enough to produce much of the GeV flux detected by EGRET. It is at least possible that 3EG J1639-4702 is partially related to the SNRs with which it coincides. In addition, the Parkes pulsar PSR J1637-4642 seems to be a plausible candidate for the origin of this 3EG source as well: Only a 12% efficiency would be needed (Torres, Butt, & Camilo 2001). Although the spectral index of the 3EG source, $`\mathrm{\Gamma }=2.50\pm 0.18`$, seems quite soft in comparison with detected EGRET pulsars, the work of Halpern et al. (2001) suggests that a soft spectral index does not automatically rule out a pulsar origin of the $`\gamma `$-rays.

### 3.3  3EG J1903+0550 – SNR G39.2-0.3

Caswell et al. (1975) detected HI absorption all the way up to the terminal velocity towards the SNR G39.2-0.3, with almost continuous strong absorption between 60 km s-1 and the terminal velocity. They therefore concluded that the remnant was certainly beyond the tangent point, and most likely at the far distance corresponding to 60 km s-1, $``$9.6 kpc. Such a large distance is consistent with the high foreground hydrogen column inferred both by Becker & Helfand (1987) based on 21 cm absorption measurements with the VLA, and by Harrus & Slane (1999) based on ASCA observations. A distance of 9.6 kpc would place the SNR in the far Sagittarius arm, where the remnant is nearly coincident with a massive molecular complex. The complex is (40,59) in the catalog of Dame et al. (1986), who assigned the far kinematic distance based on 2 associated HII regions. The mass of this complex is estimated to be $`2.1\times 10^6M_{}`$. The mass within the 95% confidence radius of the 3EG source (dotted circle in Figure 26 of Torres et al. 2002) is even higher, $`3.4\times 10^6M_{}`$, because the radius also includes part of another molecular complex at higher longitude. If part of the mass contained in the molecular complex could serve as target material for the relativistic particles accelerated in the SNR shock, this 3EG detection could plausibly be produced by a combination of Bremsstrahlung and pion decay. With the mass quoted, a CR enhancement factor of less than 10 is all that is needed to produce the bulk of the observed $`\gamma `$-ray emission. However, it is clear that not all of the molecular mass can be illuminated by the SNR shock front. The SNR itself is less than 8 arcmin in size, while the 3EG source is $``$1 deg in size. Only 0.1% of the molecular material need to serve as a target for the particles accelerated in G39.2-0.3 in order to produce the 3EG source.

### 3.4  3EG J2016+3657 – SNR G74.9+1.2 (CTB 87)

Although it has been suggested that SNR G74.9+1.2 (CTB 87) may be interacting with molecular clouds (Huang et al. 1983, Huang and Thaddeus 1986), the coincident 3EG J2016+3657 source has been proposed as a counterpart of the blazar-like radio source G74.87+1.22 (B2013+370) (Halpern et al. 2001a, Mukherjee et al. 2000). B2013+370 is a compact, flat spectrum, 2 Jy radio source at 1 GHz. Its multiwavelength properties were compiled by Mukherjee et al. (2000), and since they resemble other blazars detected by EGRET, B2013+370 is an interesting possible counterpart for this 3EG source.

The Crab-like supernova remnant CTB 87 is located at more than 10 kpc (Green 2000), seemingly disfavoring its shell interactions as the cause of the EGRET source. There are also WR stars in the field (Romero et al. 1999), which might produce $`\gamma `$-ray emission. This possibility remains to be analyzed. INTEGRAL observations would help in determining if there is $`\gamma `$-ray emission coming from the stars. Figure 27 of Torres et al. (2002) shows a CO map for the CTB 87 region. One clearly defined molecular cloud appears in the map. The mean velocity of the molecular cloud is -57 km/s. Assuming a flat rotation curve beyond the solar circle, the cloud’s kinematic distance is 10.4 kpc, similar to that of the SNR. The total molecular mass within the 95% confidence radius of the 3EG source is $`1.7\times 10^5M_{}`$. With such a high value for the molecular mass, there is still a chance that the hadronic or leptonic $`\gamma `$-ray emission may be contributing to 3EG J2016+3657.

## 4 CONCLUDING REMARKS

It is at least plausible that EGRET has detected distant (more than 6 kpc) SNRs. There are 5 coinciding pairs of 3EG sources and SNRs for which the latter apparently lie at such high values of distance (disregarding those related with SNRs spatially close to the galactic center). For all these cases, we have uncovered the existence of nearby, large, in some cases giant, molecular clouds that could enhance the GeV signal through pion decay. It is possible that the physical relationship between the 3EG source and the coinciding SNR could provide for these pairs a substantial part of the GeV emission observed. This does not preclude, however, composite origins for the total amount of the radiation detected. Some of these cases present other plausible scenarios (see Torres et al. 2002 for details). AGILE observations, in advance of GLAST, would greatly elucidate the origin for these 3EG sources, since even a factor of 2 improvement in resolution would be enough to favor or reject the SNR connection.

## ACKNOWLEDGEMENTS

The work of DFT was performed under the auspices of the U.S. Department of Energy by University of California LLNL under contract No. W-7405-Eng-48. GER and JAC. were supported by CONICET (under grant PIP No 0430/98), ANPCT (PICT 03-04881), as well as by Fundación Antorchas. YMB acknowledges the support of the High Energy Astrophysics division at the CfA and the Chandra project through NASA contract NAS8-39073.


text:
# Systematic theoretical study of the spin and orbital magnetic moments of 4d and 5d interfaces with Fe films

## I Introduction

Driven by recent technological interests in magnetic recording and data storage, it has become possible to grow well-characterized thin films, multilayers, and nanostructures. Simultaneously, advances in synchrotron radiation instrumentation have made it possible to determine the electronic and magnetic properties of these systems in an element-specific way. X-ray magnetic circular dichroism (XMCD) in conjunction with the sum rules enables the separation of the spin and orbital contributions to the total magnetic moments sumrules  while complementary soft x-ray resonant magnetic scattering measurements can provide details about the layer dependence of the magnetic moments, periodicity of the magnetic domain structures, and roughness of the magnetic layers Durr ; Seve ; Jaouen . Developments of theoretical models which treat these magnetic systems have also been quite successful.

It has been known already for some time that the spin and orbital magnetic moments at surfaces are often enhanced compared to their bulk values due to symmetry breaking and $`d`$ band narrowing at the surface Krakauer ; NiLz ; Hjortstam . Electron hybridization at interfaces can give rise to charge transfer across the interface Dhesi  resulting in a change of the density of states (DOS) near the Fermi level. This can enhance the spin and orbital magnetic moments in magnetic layers and can induce magnetization in adjacent “non-magnetic” layers. In giant magnetoresistance (GMR) materials, such as Co/Cu multilayers, the magnetic layers are (anti)ferromagnetically coupled by the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, which is accompanied by an induced oscillatory magnetic moment in the “non-magnetic” spacer layer. The magnetic properties of two metals near their common interface are essentially determined by the differences in electronegativity. Similarly to the model of Friedel Friedel  the excess nuclear charge displaces locally the mobile electrons, i.e. the electrons close to the Fermi level, until the displaced charges totally screen out the nuclear charge. This effect occurs at the interface over distances of the order of a few interatomic distances, i.e. the screening is strongly localized. In Fe with only few spin-up electrons close to $`E_\text{F}`$, the screening is almost uniquely due to spin-down $`d`$ electrons.

Most of the attention so far has been focused on the magnetism in $`3d`$ materials, although the possibility to observe magnetism in $`4d`$ and $`5d`$ elements in a surface geometry has been noticed early on Eriksson . Impurity systems have been thoroughly studied by relativistic calculations and in particular the systematics of $`\mathrm{𝟥}𝖽`$, $`\mathrm{𝟦}𝖽`$, and $`\mathrm{𝟧}𝖽`$ impurities in a magnetic host have been established Ebert ; Popescu . Experimentally, sizeable spin and orbital magnetic moments in $`5d`$ transition metals due to the hybridization with a magnetic $`\mathrm{𝟥}𝖽`$ element were found in e.g. FePd Kamp  and CoPt Grange  alloys, Ni/Pt multilayers WilhelmNiPt , and Ir impurities Krishnamurthy . Also Fe mono- and bi-layers on W(110) received a considerable theoretical interest Qian1999 ; Qian2001 ; Galanakis2000 ; GalanakisBis .

Recently, the spin and orbital moments for W/Fe, Ir/Fe multilayers were reported in Ref. Wilhelm . Using atomistic arguments the authors concluded solely from the measurements of these two $`\mathrm{𝟧}𝖽`$ elements that the systematic behavior across the series was different than for $`\mathrm{𝟧}𝖽`$ impurities. Our systematic study across the entire $`\mathrm{𝟧}𝖽`$ series shows that in the vicinity of W and Ir a sign change of the orbital moment occurs. Therefore, it should come as no surprise that the orbital moment of W can be positive or negative at the interface or for the impurity, respectively.

By contrasting the results of $`\mathrm{𝟧}𝖽`$ impurities with $`\mathrm{𝟧}𝖽`$ interfaces in Fe, we will be able to establish the role of band filling versus the importance of geometry or structure of both the impurity and interface. This is an important issue since the work in Ref. Wilhelm  implied that the induced magnetic behavior of $`\mathrm{𝟧}𝖽`$ layers may be radically different than that of impurities and alloys. If this were to be true then we would expect the magnetic properties to be determined more or less by structural considerations only and not to see any commonality between impurity and interface as a function of atomic number Z. In the case of an W impurity in Fe, the magnetic properties of the former are determined by $`5d`$-$`3d`$ hybridization, whilst at a W interface in Fe this $`5d`$-$`3d`$ hybridization is reduced by the in-plane $`5d`$-$`5d`$ hybridization. A question arises as to whether this $`\mathrm{𝟧}𝖽`$-$`\mathrm{𝟥}𝖽`$ hybridization is sufficiently reduced to alter, drastically enough, the magnetic properties of W interfaces in Fe in comparison to W impurities in Fe to give rise to the proposed radical new behavior as suggested in Ref. Wilhelm .

In the present study, the systematics of $`\mathrm{𝟧}𝖽`$ and $`\mathrm{𝟦}𝖽`$ interfaces with a Fe substrate will be considered. The relative alignment of the spin and orbital moments will be compared with the predictions based on Hund’s third rule. This rule states that spin and orbital moment should be parallel (antiparallel) for more (less) than half-filled shell, c.f. Fig. 1 where the atomic values of these quantities are shown. Although strictly valid only for single atoms, this rule seems to be applicable also to solids with only a few exceptions, such as U metal Hjelm  and vanadium in VAu4 Galanakis2001a  and VPt3 Galanakis2001b . The violation reported in Fe/W multilayers Wilhelm  seems surprising, since W as an impurity and in alloys does not show this violation Ebert ; Schutz . The opposite situation arises for Ir that obeys the third Hund’s rule in Fe/Ir multilayers Wilhelm  but violates it as a 5d impurity in Fe Ebert ; Schutz ; Kornherr ; Tyer . Therefore, in this study we will compare the electronic and magnetic properties of a $`\mathrm{𝟧}𝖽`$ transition metal with those of an impurity.

## II Calculational

Calculations were performed within the framework of relativistic local spin density (LSD) band theory, where analogous to the non-relativistic case, a set of coupled Kohn-Sham-Dirac equations is derived which describes the ground state of a relativistic many-electron system PS  with the corresponding Hamiltonian of the form

$`H=`$ $`ihc𝜶𝐩+𝜷mc^2`$ (1)
$`+V^{\text{eff}}[n(𝐫),m(𝐫)]+𝜷\sigma _zB^{\text{eff}}[n(𝐫),m(𝐫)],`$
$`V^{\text{eff}}[n(𝐫),m(𝐫)]`$ $`=`$ $`V^{\text{ext}}(𝐫)+{\displaystyle \frac{\delta E^{\text{XC}}[n(𝐫),m(𝐫)]}{\delta n(𝐫)}}`$ (2)
$`+e^2{\displaystyle \frac{n(𝐫^{})}{|𝐫𝐫^{}|}𝑑𝐫^{}},`$
$`B^{\text{eff}}[n(𝐫),m(𝐫)]`$ $`=`$ $`{\displaystyle \frac{eh}{2mc}}{\displaystyle \frac{\delta E^{\text{XC}}[n(𝐫),m(𝐫)]}{\delta m(𝐫)}},`$ (3)
$`n(𝐫)`$ $`=`$ $`{\displaystyle \psi _i^+(𝐫)\psi _i(𝐫)},`$ (4)
$`m(𝐫)`$ $`=`$ $`{\displaystyle \psi _i^+(𝐫)𝜷\sigma _z\psi _i(𝐫)},`$ (5)
where $`\psi _i(𝐫)`$ is a four-component one-electron Dirac spinor. The matrices $`\alpha _𝐢`$ and $`𝜷`$ are the standard Dirac matrices while $`𝝈`$ is the vector of the 4$`\times `$4 Pauli matrix.

The spin-polarized relativistic LMTO method relLMTO ; Solovyev ; Beiden  was used to calculate the spin and orbital magnetic moments. The Hamiltonian and overlap matrices corresponding to Eq. (1) are expressed in terms of the basis set of muffin-tin orbitals (MTO) which are constructed from the solutions, $`\varphi _{\kappa ,\mu }`$, to the single-site Dirac equation, given by

$$\varphi _{\kappa ,\mu }(E,𝐫)=i^l\left(\begin{array}{c}g_\kappa (E,r)\chi _\kappa ^\mu (\widehat{𝐫})\\ if_\kappa (E,r)\chi _\kappa ^\mu (\widehat{𝐫})\end{array}\right),$$
(6)
where $`g_\kappa (E,r)`$ and $`f_\kappa (E,r)`$ are the radial functions and the spin-angular function is

$$\chi _\kappa ^\mu (\widehat{𝐫})=\underset{m_s=\pm \frac{1}{2}}{}C(lsj;\mu m_s,m_s)Y_l^{\mu m_s}(\widehat{𝐫})\chi _{m_s}.$$
(7)
Here $`C(lsj;m_l,m_s)`$ is a Clebsch-Gordan coefficient and $`Y_l^m(\widehat{𝐫})`$ a spherical harmonic.

The values for the spin and orbital magnetic moments are obtained using

$`\mu _S`$ $`=`$ $`\mu _\text{B}{\displaystyle \underset{j,𝐤}{}}\mathrm{\Psi }^{j𝐤}|𝜷\sigma _z|\mathrm{\Psi }^{j𝐤}\mathrm{\Theta }(E_FE_{j𝐤}),`$ (8)
$`\mu _L`$ $`=`$ $`\mu _\text{B}{\displaystyle \underset{j,𝐤}{}}\mathrm{\Psi }^{j𝐤}|𝜷l_z|\mathrm{\Psi }^{j𝐤}\mathrm{\Theta }(E_FE_{j𝐤}),`$ (9)
where $`\mathrm{\Psi }^{j𝐤}`$ and Ejk are the eigenvector and eigenvalue, respectively, of the $`j`$-th band at the point $`𝐤`$ of the Brillouin zone.

Self-consistent relativistic calculations were performed for the electronic and magnetic properties of periodic multilayers consisting of $`n`$Fe(001)/$`m`$($`\mathrm{𝟧}𝖽`$) where $`\mathrm{𝟧}𝖽`$ can be Ta, W, Re, Os, Ir, Pt, or Au. The layers were constructed to be consistent with the bcc structure. The layer thickness $`n`$ of Fe took on the values $`n`$=3 and 5 while the layer thickness $`m`$ of $`\mathrm{𝟧}𝖽`$ has the values $`m`$=1, 3, 5, and 7.

Basis sets with $`l_{\text{max}}=2`$ were used for both Fe and $`\mathrm{𝟧}𝖽`$. Convergence tests were performed to determine the influence of the inclusion of the higher angular momentum basis states, $`l_{\text{max}}=3`$, and the values of the magnetic moments were found to be well converged with the inclusion of the $`l_{\text{max}}=3`$ states changing the values of the spin and orbital moments typically by less than 0.01 and 0.003 $`\mu _\text{B}`$, respectively.

The planar lattice constant of bcc Fe was used for both the Fe and the $`\mathrm{𝟧}𝖽`$ layers. Perpendicular to the planes the lattice parameter of Fe was used for the Fe layers, while for $`\mathrm{𝟧}𝖽`$ the lattice parameter perpendicular to the planes was determined such that the volume around $`\mathrm{𝟧}𝖽`$ was equal to the experimental volume for the elemental $`\mathrm{𝟧}𝖽`$ system. This procedure was used to model the relaxation of the lattice at the interface.

## III RESULTS AND DISCUSSION

### III.1 Electronic and magnetic properties of 5Fe(001)/$`m`$W

In Fig. 2 the variations of the spin and orbital moments are shown as a function of W thickness for a fixed Fe thickness of 5 layers. The numerical values can be found in Table 1. Note that at the Fe side of the Fe/W interface the spin moment is decreased in comparison with the other Fe layers, whilst the orbital moment shows a strong enhancement in the interface layer. On the W side of the interface, a spin moment on W is induced by the Fe which is aligned antiparallel. This W moment shows an oscillatory behavior, becoming aligned to the Fe spin moment in the two subsequent W layers and antiparallel again in the fourth layer. The W orbital moments are initially aligned antiparallel to the Fe orbital moment and become parallel from the third W layer onwards. From these results it can be seen that in the W interface layer the spin and orbital magnetic moments are parallel aligned demonstrating that Hund’s third rule is violated as reported by the experimental work of Ref. Wilhelm, . This can also be seen in Table 1 where for 5Fe/7W the W1 interface and W3 layers show a violation of Hund’s third rule whereas layers W2 and W4 have spin and orbital magnetic moment anti-parallel aligned.

Table 1 also relates the trends in spin and orbital magnetic moments to charge transfer. The charge transfer at the interface can be sizeable for all systems considered: the 5Fe/W, 5Fe/3W, 5Fe/5W and 5Fe/7W systems. From the distribution of the Fe and W electrons into d and sp channels, we see that for Fe the spin magnetic moment contribution from the sp electrons is antiparallel to the contribution from the d electrons. This is what one would expect from Fe. However, for W, these contributions are parallel and are in accordance with a magnetic moment induced by hybridization with Fe. Actually, the contribution of the sp electrons is as large as $`30\%`$ of the total spin moment. One can also see that the induced spin magnetic moment is largest on the W1 interface layer where the hybridization with Fe is most sizeable.

The oscillations of the spin moments in the W layers are further analysed in Fig. 3 where the centroid positions of the spin-up (majority) and spin-down (minority) $`d`$ bands are presented for each of the layers of 5Fe/3W. The reduction of the Fe spin moment at the interface can be seen to be caused by the centroid position of the minority spin band lowering its energy. For the W layers the centroid positions of the spin bands lie above the Fermi energy ($`E_\text{F}`$) and a small splitting of these is induced. This splitting between the spin-up and spin-down bands reverses sign from the W interface layer to the next W layer.

The sign of the spin moment in the W interface layer being aligned antiparallel to Fe is a consequence of the Fe-W hybridization across the interface. The minority Fe $`d`$ bands lie energetically close to the minority W bands and a relatively pronouned hybridization between these bands develops. This pulls the W minority $`d`$ bands down in energy. In contrast the majority Fe and W $`d`$ bands are energetically well separated and substantially less hybridization occurs. Consequently, the W minority d bands are pulled down in energy. Therefore these W minority d bands will be preferentially occupied and this allows a W spin magnetic moment, opposite in sign to that of Fe, to develop.

Figure 4 further demonstrates the hybridization of Fe and W at the interface. It shows the layer decomposed DOS for the 5Fe/5W system. Whilst in Fe and W layers away from the interface the DOS resembles that of bulk Fe and W, respectively, a substantial hybridization at the interface is noted. In particular the minority Fe $`d`$ band loses structure and its center of mass is shifted to lower energy. The majority and minority Fe $`d`$ bands in the energy region of $`E_\text{F}`$ and 0.2 Ry below $`E_\text{F}`$ hybridise strongly with the W $`d`$ bands, creating in the spin-resolved W $`d`$ bands a similar depletion and increase as in the Fe DOS. This hybridization rapidly disappears in subsequent W layers.

These results are in contrast with the findings of Ref. Ceri,  where for Gd/W multilayers no hybridization-induced spin polarization in the W layer is reported and spin polarization is only found to occur as a consequence of expanding the volume around the W sites sufficiently to induce a volume prompted spin polarization. From the present study we see that hybridization of $`d`$ electrons at the interface between Fe, which has a substantial spin moment of 2.2 $`\mu _\text{B}`$, and W induces the W spin polarization. In the case of Gd the spin polarization of the $`d`$ states is small (0.5 to 0.6 $`\mu _\text{B}`$) and this seems to be insufficient to induce spin polarization via hybridization. This argumentation was checked by performing calculations for Ni/W multilayers where Ni has roughly the same spin polarization as the Gd $`d`$ band. Additional differences between the calculations are that Fe/W, Gd/W, and Ni/W multilayers have bcc, hcp, and fcc superstructures, respectively. Our calculations found that Ni induced a much smaller spin moment of 0.005 $`\mu _\text{B}`$ in the W layers. The different crystal structures are presumably responsible for inducing a spin moment for W on Ni but not for W on Gd.

### III.2 Oscillatory behavior of W spin and orbital magnetic moments

Whilst we have established conclusively that the spin magnetic moment on W is induced through hybridization, the oscillatory behaviour of the W spin magnetic moment needs more careful consideration. In Table I we compare charge-transfer modulations with the oscillation in the spin magnetic moment layer by layer. The charge-transfer modulation varies as $`++`$ whilst the spin magnetic moment varies as $`++`$ and the orbital magnetic moment as $`++`$. This means that Hund’s third rule is violated in layers 1 and 3, whilst not in layers 2 and 4. This is a striking result emphasizing an oscillatory behaviour in the violation of Hund’s third rule. Actually, this demonstrates that it is not very meaningful to discuss the behaviour of the spin and orbital magnetic moments in terms of Hund’s third rule.

The striking feature of this work is the sign of the induced orbital magnetic moment in the W interface layer. To determine the robustness of this feature we plot in Fig. 5 the spin and orbital moments as a function of energy for a 5Fe(001)/3W multilayer. At the energy position of $`E_\text{F}`$ ($`E=0`$) the proper value of the spin and orbital moments in the interface W layer are $``$0.113 and $``$0.031, respectively. We see that for “bulk” Fe (Fe3) the spin and orbital moments are aligned, the spin moment is positive for all energies and the orbital moment changes sign around $`0.05`$ Ry. This would imply that if we reduce the number of electrons in the system and in this manner model the lower Z systems, i.e. moving towards and lower than half filling, the spin and orbital moment would become antiparallel aligned, consistent with Hund’s third rule. All Fe layers possess this behavior. In the W layers the spin moments as a function of band filling show an oscillatory behavior, very different from what was noticed in Fe. Moreover this oscillatory behavior is very different between the W interface layer and the next W layer. The orbital moments also oscillates as a function of band filling and the simple cross-over from negative to positive values as seen in Fe and shown to be consistent with Hund’s third rule, does not occur. Hence, the behavior can be seen to be a consequence of hybridization between the $`\mathrm{𝟧}𝖽`$ and Fe and has no resemblance to Hund’s third rule behavior.

### III.3 Electronic and magnetic properties of 5Fe(001)/3Ta, 3W, and 3Re

The spin and orbital moments as well as the charge transfer for 5Fe(001)/3($`\mathrm{𝟧}𝖽`$), where $`\mathrm{𝟧}𝖽`$ is Ta, W, or Re, is displayed in Fig. 6. The numerical values are given in Table 2. Judging from the reduction of the Fe spin moment at the interface, the hybridization of Ta with Fe is strongest. Apart from this, the behavior of the spin moments as a function of layers is similar for Ta, W, and Re. The figure shows that the oscillations in the charge transfer do follow the oscillations in the spin moments. However, concerning the orbital moments their behavior varies from Ta to W to Re. For the 5Fe/3Ta there is no sign change in the multilayer at all. In the case of 5Fe/3Re the oscillation of the orbital moment does follow the oscillations in the spin moments. For this system Hund’s rule is not violated either: in both Re layers the spin and orbital moments are aligned. It is remarkable to see how complicated the behavior of the orbital moment is as a function of atomic number and layer index, whilst we note again the correlation between oscillations in the spin magnetic moment and the charge oscillations.

This complicated behavior of the orbital moments in Ta, W, and Re and also as a function of layer index should not come anymore as a surprise given the complex behavior seen in Fig. 5 as a function of energy or band filling. In particular by considering the energy scales in W1 and W2 of Fig. 5 marked by a dashed box, we can see that for a reduced energy at the lower end of the box the orbital magnetic moment would become positive in both W1 and W2. In a rigid band fashion this would correspond to Ta. Increasing the energy towards the upper end of the box one can see that the orbital magnetic moment can remain negative in W1 but can become positive in W2.

### III.4 Comparison with calculations of $`\mathrm{𝟧}𝖽`$ impurities in an Fe host

The system that we consider is a three-layer system incorporated in an Fe host. This three-layer system is repeated periodically with the structure 5Fe(001)/3($`\mathrm{𝟧}𝖽`$). Whilst such a geometry is far removed from a $`\mathrm{𝟧}𝖽`$ impurity in an Fe host, comparison with calculations for such systems could be instructive. Figure 7 shows the spin and orbital moments obtained for the 5Fe/3($`\mathrm{𝟧}𝖽`$) multilayer systems and the $`\mathrm{𝟧}𝖽`$ impurity calculations from Ref. Ebert, . The spin moments of $`\mathrm{𝟧}𝖽`$ impurities in Fe are antiparallel aligned for the first part of the $`5d`$ transition metal series, i.e. for the $`\mathrm{𝟧}𝖽`$ with less than half filling. From Os onwards the spin moments of the $`\mathrm{𝟧}𝖽`$ impurity and Fe become aligned. This is for the same reasons as discussed in Sec. III.1. For $`\mathrm{𝟧}𝖽`$ impurities to obey Hund’s third rule the orbital moments would have to be positive throughout this $`\mathrm{𝟧}𝖽`$ series (c.f. Fig. 1 for the atomic case). This is not the case and the orbital moments are negative for Re, Os, Ir; so that in these calculations Hund’s rule is violated for Os and Ir. The spin and orbital moment curves for the multilayers show the same behavior as for the impurity. For the spin moment the multilayer and the impurity calculation switch between parallel and antiparallel alignment at the same location. The orbital moments which are more sensitive to the structure and chemical environment switch between parallel and antiparallel at slightly different locations, making the orbital moments negative for W, Re, and Os. Therefore, Hund’s rule is not only violated for W but also for Os as was also the case for the single impurity.

Figure 5 reinforces this universal band filling scenario. When analyzing the orbital moment in the W interface layer (W1) as a function of band filling in the vicinity of $`E_\text{F}`$ (the area in Fig. 5 marked by the box) we see that moving away from $`E_\text{F}`$ to lower energy the orbital moment changes sign. Moving from $`E_\text{F}`$ to lower energy in Fig. 5 means, in a rigid-band manner, mimicking lower Z such as Ta and therefore modelling the Z lower than W in Fig. 7. Moving from $`E_\text{F}`$ up in energy in Fig. 5 also models the behavior of the orbital moment in Fig. 7, but now for Z larger than W. Therefore, we see that the behavior of the orbital moment as a function of Z as shown in Fig. 7 is present in the behavior of the orbital magnetic moment of the W interface layer as a function of band filling (boxed area in Fig. 5). Moreover, a similar behavior can also be noted from Fig. 5 in the layer W2, adjacent to the interface layer. The difference is that the area where the orbital moment is negative has been reduced. As a consequence Re, which is just after W in the periodic table and can be modelled in a rigid band fashion by moving up $`E_\text{F}`$, has a negative orbital moment in the interface layer but a positive orbital moment in the adjacent W2 layer (Fig. 6). This implies that the energy has moved up in such a manner that the orbital moment in the interface remains negative but at the same time has moved up sufficiently to reach energies where the sign change in the orbital moment of the W2 occurs ($``$0.05 Ry). Moving $`E_\text{F}`$ down by roughly the same amount (0.05 Ry) to model Ta leads to positive orbital moments in both the interface and the adjacent layer, in agreement with the observed behavior of Fig. 6.

### III.5 Interface spin and orbital magnetic moments in the $`\mathrm{𝟦}𝖽`$

If the band filling is the crucial ingredient in determining the behavior of the orbital moments as a function of Z for the $`\mathrm{𝟧}𝖽`$ in Fe, then we would expect a similar behavior for the $`\mathrm{𝟦}𝖽`$ in Fe. In Fig. 8 we show the induced spin and orbital magnetic moments for the $`\mathrm{𝟦}𝖽`$ obtained for a 5Fe/3($`\mathrm{𝟦}𝖽`$) system. The spin moment is aligned antiparallel to Fe in the first part of the transition metal series and becomes parallel aligned from Rh onwards. Again this is a consequence of hybridization as explained in Sec. III.1 and therefore the $`\mathrm{𝟦}𝖽`$ shows the same behavior as a function of band filling as the $`\mathrm{𝟧}𝖽`$. Also the orbital magnetic moment shows the same trends in the $`\mathrm{𝟦}𝖽`$ as in the $`\mathrm{𝟧}𝖽`$, namely from parallel to antiparallel and again to parallel with respect to the Fe orbital moment with zero crossings at Mo and Ru. These $`4d`$ elements are isoelectronic with W and Os, and the zero crossings in the $`\mathrm{𝟧}𝖽`$ occur between Ta and W and between Os and Ir. This shows that the zero crossings are only slightly different in the $`\mathrm{𝟦}𝖽`$ and $`\mathrm{𝟧}𝖽`$. In particular, the loci of zero orbital magnetic moment are shifted and the region of negative orbital magnetic moment is larger for the $`5d`$ series than for the $`4d`$ series. The loci of zero orbital magnetic moment for the $`\mathrm{𝟦}𝖽`$ impurity occur at slightly higher values that for the $`\mathrm{𝟦}𝖽`$ interface. This trend is consistent with the difference between impurity and interface of the $`\mathrm{𝟧}𝖽`$ series as seen in Fig. 7. This indicates that the geometrical differences between impurity and interface alter in a consistent way the loci of zero orbital magnetic moment to higher Z in the impurity for both the $`\mathrm{𝟦}𝖽`$ and $`\mathrm{𝟧}𝖽`$ series.

For the $`\mathrm{𝟧}𝖽`$ impurity the zero crossings are between W and Re, and between Ir and Pt. The similar behavior of these orbital moments as a function of Z with only small changes between the $`\mathrm{𝟧}𝖽`$ impurity and interface, and between the $`\mathrm{𝟦}𝖽`$ impurity and interface demonstrates that band filling determines these properties.

## IV Conclusions

We have presented a systematic study of the interfacial spin and orbital magnetic moments over the entire $`\mathrm{𝟦}𝖽`$ and $`\mathrm{𝟧}𝖽`$ series. So far only an extrapolation from two experimental points, namely Ir and W, existed Wilhelm .

For W/Fe(001) systems with different W layer thicknesses we found that in the Fe interface layer the Fe spin moment is reduced whilst its orbital moment is approximately doubled. In the W layers a spin moment is induced which is antiparallel to that of Fe in the first and fourth W layers but parallel to Fe in the second and third W layers. The W orbital moment does not follow the spin moment. It is aligned antiparallel to Fe in the first two W layers and changes sign in the third and fourth W layers. The calculations show that small changes in the band filling can lead to a reversal of the orbital moment of the first W layer. Hence, the behavior can be seen as a consequence of the hybridization between W and Fe which is mainly due to band filling, and to a lesser extent geometrical effects of either single impurity or interface.

In comparison with impurity calculations we found that the trend in the spin and orbital moments over the $`4d`$ and $`5d`$ series is quite similar. The number of zero crossings is the same for the interface and impurity calculations, again suggesting that the behavior is primarily due to band filling. Furthermore, for the $`\mathrm{𝟦}𝖽`$ interface we find the same behavior as for the $`\mathrm{𝟧}𝖽`$, despite the fact that the spin-orbit interaction of the $`4d`$ electrons is much smaller than for $`5d`$ electrons.

Acknowledgements.

This work has been partially funded by the EU Research Training Network in “Computational Magnetoelectronics” (HPRN-CT-2000-00 143).


text:
# Effect of interfacial coupling on the magnetic ordering in ferro-antiferromagnetic bilayers

1

## Abstract

Monte Carlo simulations have been used to study magnetic ordering in coupled anisotropic ferro/antiferromagnetic (FM/AFM) films of classical Heisenberg spins. We consider films with flat interfaces that are fully uncompensated as well as rough interfaces that are compensated on average. For both types of interfaces above the “Néel temperature” we observed order in the AFM with the AFM spins aligning collinearly with the FM moments. In the case of rough interfaces there is a transition from collinear to perpendicular alignment of the FM and AFM spins at a lower temperature.

Ferromagnetic/antiferromagnetic (FM/AFM) bilayers have been shown to exhibit a unidirectional shift in the hysteresis loop (exchange bias) and a significant increase of the coercivity reviews . Magnetic properties of FM/AFM bilayers can also be drastically different from those of free FM and AFM films. For example, even though in most exchange bias systems the blocking temperature is lower than the Néel temperature of the antiferromagnet, order in the AFM has been observed above the Néel temperature due to the coupling to the ferromagnet vanderzaag00 .

Earlier theoretical work koon97 ; schulthess98  has shown that for compensated interfacial exchange (i.e. zero net exchange interaction across the FM/AFM interface) the FM aligns perpendicular to the AFM easy axis. Although similar perpendicular orientation has been observed in numerous FM/AFM systems perp , understanding the nature of the interfacial coupling and roughness in FM/AFM bilayers remains a challenge.

In this paper we use Monte Carlo simulations to study the effect of interfacial exchange interaction and roughness on transitions from ordered to disordered states in FM/AFM bilayers. The work is motivated by recent experiments of Ijiri et. al. ijiri02 , which show for CoO/Fe3O4 multilayers, that the transition to perpendicular ordering takes place at temperatures considerably lower than the FM and AFM ordering temperatures.

The model studied here consists of a ferromagnetic (FM) film coupled to an underlying antiferromagnetic (AFM) film where the lattice is coherent across the FM/AFM interface. The structure of the films is a body-centered cubic (BCC) lattice, with linear sizes $`L_x=L_y=L96`$. Each film is composed of $`12`$ staggered (because of the BCC structure) layers of classical unit length spins $`𝐒_𝐫=(S_𝐫^x,S_𝐫^y,S_𝐫^z)`$, which interact via the Hamiltonian

$``$ $`=`$ $`J_F{\displaystyle \underset{𝐫,𝐫^{}\mathrm{FM}}{}}𝐒_𝐫𝐒_𝐫^{}K_F{\displaystyle \underset{𝐫\mathrm{FM}}{}}(S_𝐫^z)^2`$ (1)
$`J_A{\displaystyle \underset{𝐫,𝐫^{}\mathrm{AFM}}{}}𝐒_𝐫𝐒_𝐫^{}K_A{\displaystyle \underset{𝐫\mathrm{AFM}}{}}(S_𝐫^y)^2`$
$`J_I{\displaystyle \underset{𝐫,𝐫^{}\mathrm{FM}/\mathrm{AFM}}{}}𝐒_𝐫𝐒_𝐫^{}`$
where $`𝐫,𝐫^{}`$ denotes nearest-neighbor pairs of spins coupled with exchange interactions $`J_F>0`$ in the FM film, $`J_A<0`$ in the AFM film, and $`J_I`$ at the FM/AFM interface. Spins in the AFM film have a uniaxial single-site anisotropy $`K_A>0`$, whose easy axis is along the $`y`$ axis. The demagnetizing field on the FM film is modeled with a hard-axis ($`K_F<0`$) along the $`z`$ direction, which is perpendicular to the FM/AFM interfacial plane. No external magnetic field is applied. We use periodic boundary conditions along the $`x`$ and $`y`$ directions and free boundary conditions along the $`z`$ direction.

We consider interaction and anisotropy parameters $`J_F=5J>0`$, $`J_A=J`$, $`J_I=J`$, $`K_A=J`$, and $`K_F=0.5J`$. We model flat interfaces as well as “rough” ones which are comprised of uniformly spaced steps, with $`6`$, $`L`$, and one spin per terrace in the $`x`$, $`y`$, and $`z`$ directions, respectively. The terrace sizes along the $`x`$ and $`z`$ directions are kept fixed for the different film cross sections used. For both types of interfaces the exchange coupling across the interface is uniform ($`J_I=J`$); therefore, the flat interfaces are fully uncompensated while the rough ones are compensated on average.

The FM and AFM order parameters are the uniform and staggered magnetization per spin, respectively. These are defined as $`m=|_𝐫𝐒_𝐫|/N_F`$ and $`m_s=|_{𝐫I}𝐒_𝐫_{𝐫II}𝐒_𝐫|/N_A`$, where I and II denote the two simple cubic sublattices of the BCC lattice and $`N_F`$ and $`N_A`$ denote the number of spins on the FM and on the AFM films, respectively. The summations here are performed over all sites on both types of films. The magnitude of the two components of the uniform magnetization parallel to the interfacial plane is denoted as $`m_x`$ and $`m_y`$. Our simulations were carried out using importance sampling Monte Carlo methods MCbook , with Metropolis algorithm, at fixed temperature $`T`$. Typically $`2\times 10^5`$ Monte Carlo Steps/site (MCS) were used for computing averages after about $`3\times 10^5`$ MCS were first discarded for thermalization. Whenever not shown, error bars in the figures are smaller than the symbol sizes.

Fig.1 shows the uniform and staggered magnetization as a function of $`T`$ for systems with a rough (stepped) interface.

At low $`T`$, both $`m`$ and $`m_s`$ tend to unity, indicating ordered FM and AFM films. At very high $`T`$, both $`m`$ and $`m_s`$ decay to zero, indicating disordered spin configurations on both films. Finite-size effects are illustrated using films with cross sections $`L=24,48`$, and $`96`$, where the number of spins per terrace along the $`x`$ direction is constant. These data suggest the existence of a FM transition between ordered and disordered states at $`T_c9.3J/k_B`$ and a possible Néel temperature at $`T_N2.2J/k_B`$, which coincides with the Néel temperature of a free 12-atomic-layer AFM film mmm2001 .

Temperature dependences of $`m_x`$ and $`m_y`$ are shown in Figs.2a and 2b for systems with a rough and a flat interface, respectively.

For both types of interfaces, the spins on the FM film orient predominantly in a direction collinear with the easy axis of the AFM at high temperatures, even above $`T_N`$. This is an indication that there is still order in the AFM above $`T_N`$ due to the coupling to the ferromagnet. As the temperature is lowered in the case of the rough interface the FM spins switch to orient in a direction that is perpendicular to the AFM easy axis, which is the direction of the AFM spins. Our results suggest that the onset of this perpendicular orientation is very sharp and it occurs at a temperature below the Néel temperature. The $`z`$-components of the uniform and staggered magnetization are very small for all $`T`$. Note that in the absence of the AFM film, spins on the FM film have global rotation symmetry in the $`x`$-$`y`$ plane, which is the easy plane for spins on this film. The preferential orientations of the FM spins observed here either below or above $`T_N`$ result from the exchange coupling to the AFM film.

In studying thin films, it is also interesting to examine the layer magnetization since this can vary significantly depending on the proximity to the interface or to the free boundaries. Figs.3a and 3b show the layer magnetization and the magnitude of its $`y`$-component, respectively, as a function of the film layer for a system with rough interface and $`L=96`$.

In our notation, layers 1 to 12 comprise the AFM film, layer 13 has uniform terraces belonging alternately to the AFM and FM films, and layers 14 to 24 form the FM film. For each temperature, the slightly lower magnetization on the surface layers is a consequence of the free boundary condition along the $`z`$-axis. In addition, the compensated exchange on average across the interfacial plane reduces the layer magnetization for the layers near the interface. The perpendicular orientation of the FM spins with the AFM spins at low $`T`$ can also be seen in Fig.3b, where e.g. for $`T=0.6J/k_B`$ the magnetization on the FM layers has a very small $`y`$-component. At a higher $`T`$, e.g. $`T=1.8J/k_B<T_N`$ the magnetization on the FM layers has a large $`y`$-component. When the interface is flat with uncompensated exchange across it, the reduction of the magnetization on the layers near the interface is not very large, at low $`T`$ (see Fig.4, where layers 1 to 12 comprise the AFM film and layers 13 to 24 the FM film).

Simulations using $`J_F=5J>0`$, $`J_A=J`$, $`J_I=2J`$, $`K_A=J`$, and $`K_F=0.5J`$ (i.e. with a stronger interfacial coupling) with rough interface suggest that the onset of the perpendicular orientation of the FM with the AFM easy axis occurs at a lower $`T`$ when the interfacial coupling increases in magnitude. We also find that for a film with a rough interface that is compensated on average, when the interaction and anisotropy parameters are such that the AFM becomes disordered at a higher temperature than the FM (e.g. with $`J_F=J`$, $`J_A=J`$, $`J_I=J`$, $`K_F=0.5J`$, and $`K_A=J`$), the perpendicular orientation of the FM and AFM spins is present throughout the FM phase.

Besides the usual critical slowing down near critical points, studies of phase transitions in thin films are further complicated by the fact that order in the films varies layer by layer, as illustrated above. Therefore, determining the nature of phase transitions may require a layer order parameter. However, the goal of our current work is not to study the thermodynamic limit of these bilayers, but rather to understand experimental observations of finite systems.

Monte Carlo simulations have been used to study a system of coupled FM/AFM films, with flat interfaces that are fully uncompensated as well as rough interfaces that are compensated on average. For both types of interfaces above the Néel temperature we observed order in the AFM with the AFM spins aligning collinearly with the FM moments. As the temperature is lowered in the case of the rough interface, we have seen a transition from collinear to perpendicular alignment of the FM and AFM spins.

This research was partially supported by NSF grant DMR-0094422 as well as DOE-OS through BES-DMSE and OASCR-MICS under Contract No. DE-AC05-00OR22725 with UT-Battelle LLC. Simulations were performed on the IBM SP at NERSC.


text:
# Dynamical Evidence for a Black Hole in GX 339–4

## 1 Introduction

Most Galactic black holes are found in transient low-mass X-ray binaries (LMXBs), where bright X-ray outbursts are interspersed with long quiescent periods when the optical light is typically dominated by the companion star. Although one of the earliest proposed black hole candidates (Samimi et al., 1979), GX 339–4 remains one of the most inaccessible to direct measurement of system parameters due to a higher level of X-ray activity; even when the X-rays are at their faintest, the companion star remains undetectable (Shahbaz, Fender, & Charles, 2001). Several orbital periods have been proposed based on both photometric and spectroscopic observations (0.62 days; Callanan et al. (1992); 0.7 days; Cowley et al. (2002)), but even this most basic of binary parameters remains in dispute. Without detecting the companion star in quiescence, this problem seems insurmountable. However an approach was suggested by the discovery by Steeghs & Casares (2002) of sharp N iii emission components in the bright persistent low-mass X-ray binary Sco X-1. They were associated with the irradiated companion star and yielded the first radial velocity curve of the companion, and hence the first credible estimate of the binary parameters.

When GX 339–4 entered a bright X-ray outburst in mid-2002, we sought to apply this method. Initial observations used the NTT and AAT; follow-up VLT observations were also obtained. The average RXTE/ASM count rates111Based on quick-look results provided by the ASM/RXTE team. corresponded to 0.46 Crab at the first epoch and 0.84 Crab at the second. Here we report the detection of the companion star in the N iii lines, a new orbital period estimate, and the derived mass function of the compact object. A future work will perform a thorough analysis of other aspects of this rich dataset.

## 2 Observations

Medium dispersion spectroscopy was obtained with the ESO NTT on 2002 June 8–11 using EMMI. Details of all our observations are given in Table 1. On June 8 and 10 we operated the red-arm with the MIT/LL detector and grating #6, yielding a wavelength coverage of 4410–5160 Å. In poorer conditions on June 9 we used the blue arm, TK1034, and grating #3 resulting in a lower resolution and wavelength coverage 4500–4960 Å. Data reduction was done in iraf to remove the bias level, flat-field, and optimally extract the spectra (Horne, 1986). Wavelength calibrations used contemporaneous HeAr (red-arm) or ThAr (blue-arm) arc lamp observations. The slit was aligned to also include a nearby K star (star 2 of Grindlay (1979)). This was rich in absorption lines and so allowed a frame-by-frame check of the stability of the wavelength calibration.

We also used the RGO Spectrograph attached to the AAT over 2002 June 6–11, with the R1200B grating yielding a wavelength coverage of 3500–5250 Å. The images were de-biased and flat-fielded, and the spectra subsequently extracted using conventional optimal extraction techniques (Horne, 1986). Wavelength calibrations were interpolated between CuAr comparison lamp images, obtained every 20–30 mins.

A final series of spectra was obtained using UVES at the VLT on 2002 August 9–15. Six sets of five spectra were obtained in an identical configuration; the red-arm was used with the EEV+MIT/LL mosaic and cross-disperser #3, yielding a wavelength coverage of 4100–6200 Å. Pipeline optimal extractions were supplied and were of good quality. Some spectra exhibited a narrow dip within the Bowen blend; these appear spurious and were masked out of our fits.

## 3 Radial velocities and the orbital period

### 3.1 The sharp Bowen components

The spectrum around 4640 Å is dominated by two or three emission components (e.g. Fig. 1). These are N iii 4634 and 4641/42 Å, which are always present and C iii 4647/50/51 Å, which is sometimes as strong as the N iii lines and sometimes nearly absent. This decomposition is the same as suggested for Her X-1 (Still et al., 1997) and Sco X-1 (Steeghs & Casares, 2002). We will refer to these lines as the Bowen blend, although the C iii emission is not formed by Bowen fluorescence. For a radial velocity analysis, we selected only those spectra with sharp components. The resulting dataset comprised all the NTT red-arm spectra and 7 of the VLT spectra. No sharp components were detected in the AAT or NTT blue spectra, neither were they present in the remainder of the VLT spectra. In our ‘sharp component’ spectra, we measure average component FWHM of 270 km s-1 at the June epoch and 350 km s-1 at the second, with no significant width modulation within each epoch.

For each spectrum showing sharp components, we fit with a model comprising two sets of Gaussian lines, corresponding to N iii 4634/41/42 Å and C iii 4647/50/51 Å. The relative ratios within each species were fixed to the values given by McClintock, Canizares, & Tarter (1975). We allowed the relative strengths of the N iii and C iii groups to vary, and fitted for the N iii and C iii velocities. The C iii velocities were discarded as these lines were often barely detectable, and the uncertain ratios of the unresolved 4647/50/51 Å components renders the effective wavelength of the C iii blend uncertain. The N iii velocities were always well constrained, as the 4634 Å line is well separated from the others. The most dramatic changes were in the NTT red-arm data, for which we obtained a continuous night of data, about 9 hrs. During this period we saw a monotonic trend spanning $`300`$ km s-1. Such narrow components moving at high radial velocity can only readily be explained as due to the orbital motion of the companion star. The measured components widths are larger than the expected rotational broadening, in particular during our VLT observations. Outflows driven by the X-ray irradiation may be one source of additional broadening mechanisms.

We combined all of the velocities and fitted sinusoidal radial velocity curves as a function of orbital period. We used a grid of trial periods from 0.1–2.5 days, with a separation of $`10^4`$ days, enough to resolve individual minima. We plot the minimum $`\chi ^2`$ as a function of period in Fig. 2a. There are clearly many possible solutions, corresponding to periods around 0.7, 0.85, 1.2, or 1.7 days, but the 0.62 day period of Callanan et al. (1992) is ruled out. As we will argue, the preferred period is 1.7557 days, and the N iii velocities are folded on this period in Fig. 3a.

### 3.2 He ii wings

To further constrain the orbital period, we applied the double Gaussian method of Schneider & Young (1980) and Shafter (1983) to trace the motion of the He ii line wings in the VLT spectra. These may follow the orbit of the compact object, but even if they are contaminated then any motion should still be on the orbital period. We use all of the VLT spectra for this analysis. As for the N iii velocities, we fit a sinusoidal radial velocity curve as a function of orbital period and derive the periodogram shown in Fig. 2b. The only periods common to both the N iii data and the He ii line wings are around 0.7 and 1.7 days. We initially favored the former, as this value had previously been suggested by Cowley et al. (2002). A significant difficulty with this period, however, is that nearly all the N iii velocities measured correspond to blue-shifts. For an 0.7 day period, almost the full range of radial velocities should have been sampled and so the systemic velocity of the companion star would have to be extremely large, $`150`$ km s-1. The systemic velocity inferred from the He ii wings, however, is small, only 10 km s-1. This inconsistency led us to consider whether the longer period might actually be the correct one as this results in consistent and small systemic velocities.

### 3.3 Line morphology changes

An outstanding question is why only some N iii profiles show sharp components, all corresponding to blue-shifts. One might naturally expect this to reflect orbital morphology changes, but this is not the case for the 0.7 day period; in this case, spectra showing sharp components overlap in phase with those which do not. On the 1.7 day period, however, the two types of profiles are cleanly segregated and do not overlap; this supports the idea that we are seeing orbital motion of a companion star which is only visible, or only illuminated, at certain orbital phases.

A related problem is that in the long NTT run, the He ii line always showed a blue-shifted peak. As for N iii, this is hard to explain with an 0.7 day period as other spectra at the same implied orbital phase do not show this asymmetry. We can quantify it by fitting a single broad Gaussian profile to He ii, and this line is strong enough that we can use all of our first epoch data. The derived radial velocity curve will not have much physical significance, but this does provide a quantitative way to assess which trial periods yield repeatable changes in the line symmetry. The periodogram, derived as above, is shown in Fig. 2c. As for the appearance of sharp Bowen components, the He ii symmetry changes are modulated on the 1.7 day period, but not clearly on the 0.7 day one.

### 3.4 The derived orbital period

We conclude that only a period close to 1.7 days is consistent with the N iii velocities and appearance of sharp components; the He ii wing velocities; and the changes in the He ii morphology. This period has the advantage, unlike the others, that a consistent and sensible (i.e. close to zero) systemic velocity is derived for both N iii lines (which we believe trace the companion star velocity) and He ii wings. Several aliases (from the most precise Bowen fit) are consistent with the He ii data. The best overall fit is for $`P_{\mathrm{orb}}=(1.7557\pm 0.0004)`$ days, but $`1.7104\pm 0.0006`$ days or $`1.6584\pm 0.0017`$ days are also possible.

## 4 The system parameters

Having identified the best-fitting orbital period, we can now fit for orbital velocities. The most straightforward is the N iii modulation, which must originate from the companion star. We show the fit to the data in Fig. 3a. The limited phase coverage obviously compromises the accuracy of our results, and we find there is a range of solutions with $`K_2`$ and $`\gamma `$ positively correlated. For the 1.7557 day period, the best fit is $`K_2=(317\pm 10)`$ km s-1, where the error is a 1 $`\sigma `$ confidence region with $`\gamma `$ left unconstrained. This best fit corresponds to $`\gamma 30`$ km s-1, measured with respect to the local standard of rest. For the 1.7104 day period $`K_2=(289\pm 10)`$ km s-1 and for 1.6584 days, $`K_2=(241\pm 8)`$ km s-1. A more conservative constraint is to consider all three aliases as equally valid. We then derive a 95 % confidence lower limit on $`K_2`$ of 226 km s-1, corresponding to the 1.6584 day period. These values are all strictly lower limits for $`K_2`$, as N iii lines will be formed on the inner, irradiated face of the companion star. Thus they do not trace the motion of its center of mass, but instead have a somewhat lower velocity.

From these combinations of $`P_{\mathrm{orb}}`$ and $`K_2`$, we then derive corresponding mass functions. Our best period corresponds to $`f(M)=(5.8\pm 0.5)`$ M, whereas the 95 % lower limit is 2.0 M. The best fit mass function significantly exceeds the canonical maximum mass of a neutron star (3.0 M), and even allowing for the shorter period alias, a black hole seems likely, especially as $`K_2`$ has probably been underestimated.

In principle, we could hope that the wings of the He ii line will follow the compact object. Hence we might derive $`K_1`$ and the mass ratio. In this case, however, the He ii velocities should be anti-phased with the N iii ones, which is clearly not the case. Rather they are almost in phase with it, as is the overall movement of the He ii line. This indicates that even the radial velocity curve of the wings is significantly contaminated by He ii emission from the companion and/or the stream-impact point; the phase offset is in the direction expected for emission from the stream-impact point, as is commonly seen in other LMXBs and cataclysmic variables. At most we can then hope that the low amplitude of the observed modulation rules out a large $`K_1`$. From the VLT data we measure a semi-amplitude of $`25.7\pm 1.4`$ km s-1. If we then assume $`K_1`$ is not larger than this, then we expect a mass ratio $`q0.08`$, similar to other black hole candidates. This estimate is not secure, however, as one could imagine a situation where contamination of the radial velocity curve could cancel out a larger $`K_1`$ reducing the overall modulation to close to zero.

## 5 Discussion

Our estimate of the mass function is surprisingly large. It has been widely assumed that the inclination of GX 339–4 is low; hence we would expect a lower $`K_2`$ and a small mass function. The most convincing argument, by Wu et al. (2001), is based on the small peak separation of double-peaked lines. This is only weakly sensitive to our revised orbital period and is hard to discount. Interpretations of peak separations are not straightforward, however, and when the parameters are known a priori, apparent sub-Keplerian motions are often inferred (e.g. Marsh (1998)). Hence the peak separation is not a reliable diagnostic of the system parameters. Nonetheless, the inconsistency of a small peak separation and our moderately large mass function is the most problematic feature of our interpretation.

It is puzzling, and frustrating, that sharp N iii components are not present all the time, instead appearing confined to a limited phase range. This is why our radial velocity curve is incomplete, despite good orbital phase coverage. The phase range where they are seen is different at the two epochs; in our last VLT observation we see them emerge during the sequence, at around phase 0.65, whereas the NTT observations revealed them earlier than this. One possible interpretation involves variable shielding of the companion star by a warped disk. The smaller mass ratios of black hole systems compared to those containing neutron stars will reduce the angular size of the companion Roche lobe as seen by the X-ray source, so shielding by the disk will be more significant in the black hole case. If the disk is warped then each hemisphere of the companion may only be illuminated during part of the orbit, as the companion rotates around the nearly stationary warp pattern. As the warp slowly precesses, the illuminated phase range will migrate as we seem to observe. Of course, the X-ray brightness was also different at the two epochs and other changes in the irradiation geometry could also be responsible for the difference.

## 6 Conclusions

We have shown that optical spectroscopy of the Bowen blend and He ii are consistent with an orbital period for GX 339–4 of around $`1.7`$ days. No other period is simultaneously consistent with all of the data. Furthermore, only this period gives a sensible systemic velocity for the Bowen blend lines. Bowen radial velocities reveal a large modulation that must originate from the irradiated inner face of the companion star. This implies a projected orbital velocity of $`K_2=(317\pm 10)`$ km s-1 for the preferred 1.7557 day orbital period (although strictly this is a lower limit). Hence we derive a mass function of $`(5.8\pm 0.5)`$ M for the compact object. For the shortest acceptable alias of the orbital period we derive a 95 % confidence lower limit to the mass function of 2.0 M. This makes GX 339–4 a new addition to the list of stellar mass black hole candidates supported by dynamical evidence. The small modulation to the wings of the He ii line suggests a low mass ratio, $`q0.08`$, consistent with this interpretation, although this constraint is less secure.

RIH would like to thank Michelle Buxton, Rob Robinson, and Brad Behr for valuable discussion and criticism. RIH and PAC acknowledge support from grant F/00-180/A from the Leverhulme Trust. RIH is funded from NASA through Hubble Fellowship grant #HF-01150.01-A awarded by STScI, which is operated by the AURA, Inc., for NASA, under contract NAS 5-26555. DS acknowledges a PPARC Postdoctoral Fellowship and a SAO Clay Fellowship. This work uses observations collected at ESO in Chile and the AAO in Australia. We would particularly like to thank the ESO Director’s Office and VLT staff for a generous and efficiently executed award of Director’s Discretionary Time. This work has also made use of the NASA ADS Abstract Service.