Structural and magnetic properties of the (001) and (111) surfaces of the half-metal NiMnSb

Using the full potential linearised augmented planewave method we study the electronic and magnetic properties of the (001) and (111) surfaces of the half-metallic Heusler alloy NiMnSb from first-principles. We take into account all possible surface terminations including relaxations of these surfaces. Special attention is paid to the spin-polarization at the Fermi level which governs the spin-injection from such a metal into a semiconductor. In general, these surfaces lose the half-metallic character of the bulk NiMnSb, but for the (111) surfaces this loss is more pronounced. Although structural optimization does not change these features qualitatively, specifically for the (111) surfaces relaxations can compensate much of the spin-polarization at the Fermi surface that has been lost upon formation of the surface.Comment: 18 pages, 8 figure

Bulk-sensitive Photoemission of Mn5Si3

We have carried out a bulk-sensitive high-resolution photoemission experiment on Mn5Si3. The measurements are performed for both core level and valence band states. The Mn core level spectra are deconvoluted into two components corresponding to different crystallographic sites. The asymmetry of each component is of noticeable magnitude. In contrast, the Si 2p spectrum shows a simple Lorentzian shape with low asymmetry. The peaks of the valence band spectrum correspond well to the peak positions predicted by the former band calculation.Comment: To be published in: Solid State Communication

Thermal and Dynamical Properties of the Two-band Hubbard Model Compared with FeSi

We study the two-band Hubbard model introduced by Fu and Doniach as a model for FeSi which is suggested to be a Kondo insulator. Using the self-consistent second-order perturbation theory combined with the local approximation which becomes exact in the limit of infinite dimensions, we calculate the specific heat, the spin susceptibility and the dynamical conductivity and point out that the reduction of the energy gap due to correlation is not significant in contrast to the previous calculation. It is also demonstrated that the gap at low temperatures in the optical conductivity is filled up at a rather low temperature than the gap size, which is consistent with the experiment.Comment: 6 pages, LaTeX, 7 PS figures included, uses RevTe

Appearance of Half-Metallicity in the Quaternary Heusler Alloys

I report systematic first-principle calculations of the quaternary Heusler alloys like Co$_2$[Cr$_{1-x}$Mn$_x$]Al, Co$_2$Mn[Al$_{1-x}$Sn$_x$] and [Fe$_{1-x}$Co$_x$]$_2$MnAl. I show that when the two limiting cases (x=0 or 1) correspond to a half-metallic compound, so do the intermediate cases. Moreover the total spin moment $M_t$ in $\mu_B$ scales linearly with the total number of valence electrons $Z_t$ (and thus with the concentration $x$) following the relation $M_t=Z_t-24$, independently of the origin of the extra valence electrons, confirming the Slater-Pauling behavior of the normal Heusler alloys. Finally I discuss in all cases the trends in the atomic projected DOSs and in the atomic spin moments.Comment: 4 pages, 3 figures, 2 Table

Correlation Effects on Optical Conductivity of FeSi

Effects of electron correlation in FeSi are studied in terms of the two-band Hubbard model with the density of states obtained from the band calculation. Using the self-consistent second-order perturbation theory combined with the local approximation, the correlation effects are investigated on the density of states and the optical conductivity spectrum, which are found to reproduce the experiments done by Damascelli et al. semiquantitatively. It is also found that the peak at the gap edge shifts to lower energy region by correlation effects, as is seen in the experiments.Comment: 4 pages, 3 figure

Electronic structure and magnetism of Mn doped GaN

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high Curie temperature compared to that of Mn doped GaAs systems. To understand the electronic and magnetic properties, we have studied Mn doped GaN system in detail by a first principles plane wave method. We show here the effect of varying Mn concentration on the electronic and magnetic properties. For dilute Mn concentration, $d$ states of Mn form an impurity band completely separated from the valence band states of the host GaN. This is in contrast to the Mn doped GaAs system where Mn $d$ states in the gap lie very close to the valence band edge and hybridizes strongly with the delocalized valence band states. To study the effects of electron correlation, LSDA+U calculations have been performed. Calculated exchange interaction in (Mn,Ga)N is short ranged in contrary to that in (Mn,Ga)As where the strength of the ferromagnetic coupling between Mn spins is not decreased substantially for large Mn-Mn separation. Also, the exchange interactions are anisotropic in different crystallographic directions due to the presence or absence of connectivity between Mn atoms through As bonds.Comment: 6 figures, submitted to Phys. Rev.

Annealing-Dependent Magnetic Depth Profile in Ga[1-x]Mn[x]As

We have studied the depth-dependent magnetic and structural properties of as-grown and optimally annealed Ga[1-x]Mn[x]As films using polarized neutron reflectometry. In addition to increasing total magnetization, the annealing process was observed to produce a significantly more homogeneous distribution of the magnetization. This difference in the films is attributed to the redistribution of Mn at interstitial sites during the annealing process. Also, we have seen evidence of significant magnetization depletion at the surface of both as-grown and annealed films.Comment: 5 pages, 3 figure

Transport, optical and electronic properties of the half metal CrO2

The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet, with a particular emphasis on optical properties. We find only moderate manifestations of many body effects. Renormalization of the density of states is not large and is in the typical for transition metals range. We find substantial deviations from Drude behavior in the far-infrared optical conductivity. These appear because of the unusually low energy of interband optical transitions. The calculated mass renormalization is found to be rather sensitive to the exchange-correlation functional used and varies from 10% (LSDA) to 90% (GGA), using the latest specific heat data. We also find that dressing of the electrons by spin fluctuations, because of their high energy, renormalizes the interband optical transition at as high as 4 eV by about 20%. Although we find no clear indications of strong correlations of the Hubbard type, strong electron-magnon scattering related to the half metallic band structure is present and this leads to a nontrivial temperature dependence of the resistivity and some renormalization of the electron spectra.Comment: 9 Revtex 2 column pages, including 8 postscript figures. Two more figures are included in the submission that are not embedded in the paper, representing DOS and bandstructure of the paramagnetic CrO

On-site Coulomb interaction and the magnetism of (GaMn)N and (GaMn)As

We use the local density approximation (LDA) and LDA+U schemes to study the magnetism of (GaMn)As and (GaMn)N for a number of Mn concentrations and varying number of holes. We show that for both systems and both calculational schemes the presence of holes is crucial for establishing ferromagnetism. For both systems, the introduction of $U$ increases delocalization of the holes and, simultaneously, decreases the p-d interaction. Since these two trends exert opposite influences on the Mn-Mn exchange interaction the character of the variation of the Curie temperature (T$_C$) cannot be predicted without direct calculation. We show that the variation of T$_C$ is different for two systems. For low Mn concentrations we obtain the tendency to increasing T$_C$ in the case of (GaMn)N whereas an opposite tendency to decreasing T$_C$ is obtained for (GaMn)As. We reveal the origin of this difference by inspecting the properties of the densities of states and holes for both systems. The main body of calculations is performed within a supercell approach. The Curie temperatures calculated within the coherent potential approximation to atomic disorder are reported for comparison. Both approaches give similar qualitative behavior. The results of calculations are related to the experimental data.Comment: to appear in Physical Review