Related papers: Structure, electronic properties and magnetic tran…
To gain insight into the physics of the metal insulator transition and the effectiveness of cluster dynamical mean field theory (DMFT) we have used one, two and four site dynamical mean field theory to solve a polaron model of electrons…
We present extensive large-scale dynamical simulations of phase-separated states in the double exchange model. These inhomogeneous electronic states that play a crucial role in the colossal magnetoresistance phenomenon are composed of…
Ferromagnetic couplings in spin clusters are shown to be strongly enhanced compared to those for an ordered impurity arrangement, even for the same spin separation and hole doping. The consequent energy-enhancement of the cluster-localized…
We consider quasi-two-dimensional gas of electrons in a typical Si-MOSFET, assuming repulsive contact interaction between electrons. Magnetisation and susceptibility are evaluated within the mean-field approach. Finite thickness of the…
The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferroic material MnI$_2$. The exchange interactions among local moments on Mn are…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…
Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs).…
We study a one-dimensional antiferromagnetic-elastic model with magnetic ions having spin $S=3/2$. By extensive DMRG computations and complementary analytical methods, we uncover a first-order transition from a homogeneous or…
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…
Modulation photoreflectance spectroscopy and Raman spectroscopy have been applied to study the electronic- and band-structure evolution in (Ga,Mn)As epitaxial layers with increasing Mn doping in the range of low Mn content, up to 1.2%.…
The approximate location in the Zaanen-Sawatzky-Allen diagram of the phase-separated (Ga,Mn)As material, consisting of MnAs nanoclusters embedded in GaAs, is determined on the basis of configuration-interaction (CI) cluster-model analysis…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
The magnetic susceptibility and spin-spin correlation of the double-exchange model for doped manganites are investigated through the Monte Carlo calculations on the three-dimensional lattice model. Deviations of the susceptibility from the…