Screened Coulomb interactions in metallic alloys: II Screening beyond the single-site and atomic sphere approximations

A quantitative description of the configurational part of the total energy of metallic alloys with substantial atomic size difference cannot be achieved in the atomic sphere approximation: It needs to be corrected at least for the multipole moment interactions in the Madelung part of the one-electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless a simple parameterization of the screened Coulomb interactions for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parameterization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system.Comment: 24 pages, 2 figure

Spin interactions of interstitial Mn ions in ferromagnetic GaMnAs

The recently reported Rutherford backscattering and particle-induced X-ray emission experiments have revealed that in low-temperature MBE grown GaMnAs a significant part of the incorporated Mn atoms occupies tetrahedral interstitial sites in the lattice. Here we study the magnetic properties of these interstitial ions. We show that they do not participate in the hole-induced ferromagnetism. Moreover, Mn interstitial double donors may form pairs with the nearest substitutional Mn acceptors - our calculations evidence that the spins in such pairs are antiferromagnetically coupled by the superexchange. We also show that for the Mn ion in the other, hexagonal, interstitial position (which seems to be the case in the GaMnBeAs samples) the p-d interactions with the holes, responsible for the ferromagnetism, are very much suppressed.Comment: 4 pages, 3 figures, submitted to PR

Photoemission studies of Ga1−x_{1-x}Mnx_{x}As: Mn-concentration dependent properties

Using angle-resolved photoemission, we have investigated the development of the electronic structure and the Fermi level pinnning in Ga$_{1-x}$Mn$_{x}$As with Mn concentrations in the range 1--6%. We find that the Mn-induced changes in the valence-band spectra depend strongly on the Mn concentration, suggesting that the interaction between the Mn ions is more complex than assumed in earlier studies. The relative position of the Fermi level is also found to be concentration-dependent. In particular we find that for concentrations around 3.5--5% it is located very close to the valence-band maximum, which is in the range where metallic conductivity has been reported in earlier studies. For concentration outside this range, larger as well as smaller, the Fermi level is found to be pinned at about 0.15 eV higher energy.Comment: REVTeX style; 7 pages, 3 figure

Exchange interactions and Curie temperature in (GaMn)As

We use supercell and frozen-magnon approaches to study the dependence of the magnetic interactions in (Ga,Mn)As on the Mn concentration. We report the parameters of the exchange interaction between Mn spins and the estimates of the Curie temperature within the mean-field and random-phase approximations. In agreement with experiment we obtain a nonmonotonous dependence of the Curie temperature on the Mn concentration. We estimate the dependence of the Curie temperature on the concentration of the carries in the system and show that the decrease of the number of holes in the valence band leads to fast decrease of the Curie temperature. We show that the hole states of the valence band are more efficient in mediating the exchange interaction between Mn spins than the electron states of the conduction band

Electronic structure, exchange interactions and Curie temperature in diluted III-V magnetic semiconductors: (GaCr)As, (GaMn)As, (GaFe)As

We complete our earlier (Phys. Rev. B, {\bf 66}, 134435 (2002)) study of the electronic structure, exchange interactions and Curie temperature in (GaMn)As and extend the study to two other diluted magnetic semiconductors (GaCr)As and (GaFe)As. Four concentrations of the 3d impurities are studied: 25%, 12.5%, 6.25%, 3.125%. (GaCr)As and (GaMn)As are found to possess a number of similar features. Both are semi-metallic and ferromagnetic, with similar properties of the interatomic exchange interactions and the same scale of the Curie temperature. In both systems the presence of the charge carriers is crucial for establishing the ferromagnetic order. An important difference between two systems is in the character of the dependence on the variation of the number of carriers. The ferromagnetism in (GaMn)As is found to be very sensitive to the presence of the donor defects, like As$_{\rm Ga}$ antisites. On the other hand, the Curie temperature of (GaCr)As depends rather weakly on the presence of this type of defects but decreases strongly with decreasing number of electrons. We find the exchange interactions between 3d atoms that make a major contribution into the ferromagnetism of (GaCr)As and (GaMn)As and propose an exchange path responsible for these interactions. The properties of (GaFe)As are found to differ crucially from the properties of (GaCr)As and (GaMn)As. (GaFe)As does not show a trend to ferromagnetism and is not half-metallic that makes this system unsuitable for the use in spintronic semiconductor devices

Carrier-mediated ferromagnetic ordering in Mn ion-implanted p+GaAs:C

Highly p-type GaAs:C was ion-implanted with Mn at differing doses to produce Mn concentrations in the 1 - 5 at.% range. In comparison to LT-GaAs and n+GaAs:Si samples implanted under the same conditions, transport and magnetic properties show marked differences. Transport measurements show anomalies, consistent with observed magnetic properties and with epi- LT-(Ga,Mn)As, as well as the extraordinary Hall Effect up to the observed magnetic ordering temperature (T_C). Mn ion-implanted p+GaAs:C with as-grown carrier concentrations > 10^20 cm^-3 show remanent magnetization up to 280 K

Screened Coulomb interactions in metallic alloys: I. Universal screening in the atomic sphere approximation

We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different compositions and degrees of order. This allows us to determine the Madelung potential energy of a random alloy in the single-site mean field approximation which makes the conventional single-site density-functional- theory coherent potential approximation (SS-DFT-CPA) method practically identical to the supercell LSGF method with a single-site local interaction zone that yields an exact solution of the DFT problem. We demonstrate that the basic mechanism which governs the charge distribution is the screening of the net charges of the alloy components that makes the direct Coulomb interactions short-ranged. In the atomic sphere approximation, this screening appears to be almost independent of the alloy composition, lattice spacing, and crystal structure. A formalism which allows a consistent treatment of the screened Coulomb interactions within the single-site mean-filed approximation is outlined. We also derive the contribution of the screened Coulomb interactions to the S2 formalism and the generalized perturbation method.Comment: 28 pages, 8 figure

Dependence of Curie Temperature on the Thickness of Epitaxial (Ga,Mn)As Film

We present the magnetotransport properties of very thin (5 to 15 nm) single (Ga,Mn)As layers grown by low temperature molecular beam epitaxy. A lower (Ga,Mn)As thickness limit of 5 nm for the ferromagnetic phase and the dependence of the Curie temperature on (Ga,Mn)As thickness are determined from electrical transport measurements. The Curie temperature is determined to be 97 K for the thinnest ferromagnetic sample and is found to decrease for increasing layer thickness. A carrier density of ~7.1$\times10^{20}$ cm$^{-3}$ for the 5 nm thick (Ga,Mn)As layer is determined from Hall measurements. Differences between magnetotransport properties of thick and thin (Ga,Mn)As layers are observed and discussed.Comment: 6 pages, 4 figure