Related papers: Interstitial Mn in (Ga,Mn)As: Binding energy and e…

We have analyzed the experimental evidence of charge and orbital ordering in La0.5Sr1.5MnO4 using first principles band structure calculations. Our results suggest the presence of two types of Mn sites in the system. One of the Mn sites…

In this report we review the method of explicit calculations of interatomic exchange interactions of magnetic materials. This involves exchange mechanisms normally referred to as Heisenberg exchange, Dzyaloshinskii-Moriya interaction and…

In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…

Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…

We propose a field theory argument, which rests on the non-renormalization of the two point function of the energy-momentum tensor, why the ratio between the entropies of strongly coupled and weakly coupled N=4 is of order one.

Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…

Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…

We study the properties of a few-electron system confined in coupled elongated quantum dots (QDs) using a model Gaussian potential and the numerical exact diagonalization technique. In the absence of magnetic fields, as the aspect ratio $r$…

Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…

Asymptotics of the ground state energy of the heavy atoms and molecules in the self-generated magnetic field has been derived and for minimal energy positions of nuclei remainder estimate $O(N^{16/9})$ has been recovered.

A kinematically complete measurement of the four-body breakup reaction d+2H-->2ps+2ns --> p +p +n +n has been performed at 15 MeV deuteron beam of the SINP MSU. The two protons and neutron were detected at angles close to those of emission…

The structural and electronic properties of cubic GaN are studied within the local density approximation by the full-potential linear muffin-tin orbitals method. The Ga $3d$ electrons are treated as band states, and no shape approximation…

We report the magnetic properties of $A$-site spinel compound MnSc$_2$Se$_4$. The macroscopic magnetic measurements uncovers successive magnetic transitions at $T_{\rm{N1}}$= 2.04 K, followed by two further transitions at $T_{\rm{N2}}$=1.8…

Measurements of coherent electron spin dynamics in Ga(1-x)Mn(x)As/Al(0.4)Ga(0.6)As quantum wells with 0.0006% < x < 0.03% show an antiferromagnetic (negative) exchange bewteen s-like conduction band electrons and electrons localized in the…

A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…

This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…

In 5d transition metal oxides, novel properties arise from the interplay of electron correlations and spin--orbit interactions. Na4IrO4, where 5d transition-metal Ir atom occupies the center of the square-planar coordination environment, is…

We report a systematic enhancement of the pressure dependence of TN in A2+[V2]O4 spinels as the V-V separation approaches the critical separation for a transition to itinerant-electron behavior. An intermediate phase between localized and…

We study the formation energies and repulsive interactions of monatomic steps on the TiN(001) surface, using density functional total-energy calculations. The calculated formation energy of [100] oriented steps agree well with recently…

The wave function of a hole bound to an individual Mn acceptor in GaAs is spatially mapped by scanning tunneling microscopy at room temperature and an anisotropic, cross-like shape is observed. The spatial structure is compared with that…