相关论文: Interstitial Mn in (Ga,Mn)As: Binding energy and e…

We employ a kinetic-exchange tight-binding model to calculate the magnetic interaction and anisotropy energies of a pair of substitutional Mn atoms in GaAs as a function of their separation distance and direction. We find that the most…

We use the density-functional theory to calculate the total energy of mixed crystals (Ga,Mn)As with a small concentration of various donors. We find that the formation energy of Mn depends strongly on the partial concentrations of Mn in the…

We consider hypothetical Ga7MnAs8, Ga16MnAs16, and Ga14Mn3As16 crystals with Mn in a substitutional, interstitial, and both positions. Spin-polarized FPLAPW calculations were used to obtain their electronic structure. We show that the…

We investigate theoretically the effect of nearby As (arsenic) vacancies on the magnetic properties of substitutional Mn (manganese) impurities on the GaAs (110) surface, using a microscopic tight-binding model which captures the salient…

The stable and metastable configurations of interstitial Mg in GaN and its migration energy barriers are studied from first-principles calculations. In addition to the conventional octahedral (O, global energy minimum) and tetrahedral (T,…

This work reports theoretical and experimental study of the X-ray absorption near-edge structure (XANES) at the Mn K-edge in (Ga,Mn)As diluted magnetic semiconductors. The spectra have been calculated from the first-principles using FLAPW…

The interplay between clustering and exchange coupling in magnetic semiconductors for the prototype (Ga_{1-x},Mn_x)As with manganese concentrations x of 1/16 and 1/32 in the interesting experimental range is investigated. For x ~ 6 %, when…

First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…

We present a method for the determination of the local concentrations of interstitial and substitutional Mn atoms and As antisite defects in GaMnAs. The method relies on the sensitivity of the structure factors of weak reflections to the…

We have investigated STM images of the (110) cross-sectional surface of Mn-doped GaAs using first principles total-energy pseudopotential calculations. We focus on configurations with Mn interstitial in the uppermost surface layers. In…

Ga for Mn substitution in multiferroic TbMnO$_{3}$ has been performed in order to study the influence of Mn-magnetic ordering on the Tb-magnetic sublattice. Complete characterization of TbMn$_{1-x}$Ga$_x$O$_{3}$ ($x$ = 0, 0.04, 0.1)…

We report first-principles calculations of the energetics and simulated scanning tunneling microscopy (STM) images for Mn dopants near the GaAs (110) surface, and compare the results with cross-sectional STM images. The Mn configurations…

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…

Using ab initio band structure and model calculations we studied magnetic properties of one of the Mn$_4$ molecular magnets (Mn4(hmp)6), where two types of the Mn ions exist: Mn3+ and Mn2+. The direct calculation of the exchange constants…

We present a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga,Mn)As which explains the remarkably large changes observed on low temperature annealing. Careful control of the annealing conditions allows us…

Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…

We present a theory of interstitial Mn in Mn-doped ferromagnetic semiconductors. Using density-functional theory, we show that under the non-equilibrium conditions of growth, interstitial Mn is easily formed near the surface by a simple…

The recent development in the field of 2D magnetic materials urges reliable theoretical methodology for determination of magnetic properties. Among the available methods, ab initio four-state energy mapping based on Density Functional…

Different configurations of magnetic orders and cation distributions for NiFe2O4 are studied by the density functional based methods with the possible inclusion of the on-site Coulomb interaction U. The lowest energy state is an inverse…

We investigate the electronic and magnetic properties of Mn-doped CdTe nanocrystals (NCs) with 2 nm in diameter which can be experimentally synthesized with Mn atoms inside. Using the density-functional theory, we consider two doping cases:…