相关论文: Structural ${\gamma\textrm{-}\varepsilon}$ phase t…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
CrMnFeCoNi, also called the Cantor alloy, is a well-known high-entropy alloy whose magnetic properties have recently become a focus of attention. We present a detailed muon spin relaxation study of the influence of chemical composition and…
We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co and Ni) deposited on a Cu$_2$N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…
The experimental studies of the paramagnetic-antiferromagnetic phase transition through M\"{o}ssbauer spectroscopy and measurements of temperature and field dependencies of magnetic susceptibility in the layered Cu$_{0.15}$Fe$_{0.85}$PS$_3$…
We compute the electronic structure, spin and charge state of Fe ions, and structural phase stability of paramagnetic CaFeO$_3$ under pressure using a fully self-consistent in charge density DFT+dynamical mean-field theory method. We show…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K$_{2}$Cr$_{8}$O$_{16}$, electronic structures and phonon properties are investigated by employing…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
Ni-Mn based ternary Heusler compounds have drawn attentions lately as significant magneto-caloric effects in some of them have been observed. Substitution of Ni and Mn by other $3d$ transition metals in controlled quantity have turned out…
Using the Korringa-Kohn-Rostoker coherent-potential approximation in the atomic-sphere approximation (KKR-ASA CPA) we have studied the changes in the electronic structure and the superconducting transition temperature T_{c} in Nb_{1-x}B_{2}…
In this work, we present structural, electronic, magnetic, mechanical and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe using both theoretical and experimental techniques. A detailed structural analysis is performed…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
The addition of transition metal elements can significantly modify physical properties of intermetalic compounds. We studied the influence of Molybdenum and Vanadium additives on thermal expansion coefficient (CTE) of Fe/sub 3/Al and FeAl…
We study ferromagnetic transition in three-dimensional double-exchange model containing impurities. The influence of both spin fluctuations and impurity potential on conduction electrons is described in coherent potential approximation. In…
The changes in the electronic properties of the substitutionally disordered MgC(Ni_{1-x}T_{x})_{3} (T=Fe, Co or Cu) alloys are studied using the atomic sphere formulation of the Korringa-Kohn-Rostoker coherent-potential approximation method…
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…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…