相关论文: Prediction of half-metallic properties in TlCrS2 a…

The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. The ferromagnetic ordered Hg2CuTi-type crystal structure…

The half metallic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSn full-Heusler compound is studied within the framework of the density functional theory with the Perdew Burke Ernzerhof generalized gradient approximation (GGA).…

Using electronic structure calculations based on density functional theory, we predict and study the structural, mechanical, electronic, magnetic and transport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe, both in bulk…

Using the full-potential local orbital minimum-basis method,the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler…

First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…

We investigate the electronic structure and magnetism of half-Heusler compounds XYZ (X, Y=V, Cr, Mn, Fe, Co and Ni; Z=Al, Ga, In, Si, Ge, Sn, P, As, and Sb) using the ab initio density functional theory calculations. Nine half-metals with…

The electronic and magnetic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 A. The compound is a half-metallic…

The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…

The density functional theory (DFT)+U method based on the linear response (LR) theory was applied to investigate the electronic structures of Co-based ternary full Heusler alloy Co$_2Y$Si for exploring half-metallic (HM) ferromagnets with a…

Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti\raisebox{-.2ex}{\scriptsize 2}FeSn full-Heusler compound. The ferromagnetic state is found to be energetically…

We investigate the electronic structures and magnetic properties of RbSe and CsTe compounds in CsCl, RS and ZB structures by using first-principles calculation. It is shown that these two compounds exhibit half-metallic ferromagnetism with…

We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…

We investigate the growth of half metallic phase in a ferromagnetic material using state-of-the-art full potential linearized augmented plane wave method. To address the issue, we have substituted Ti at the Ru-sites in SrRuO3, where SrRuO3…

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…

Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic…

We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…

Using full-potential linear augmented plane wave method (FP-LAPW) and the density functional theory, we have carried out a systematic investigation of the electronic, magnetic, and cohesive properties of the chalcogenide CrTe in three…