相关论文: Half-metallic compositional ranges for selected He…

Half-metallic ferromagnets show 100% spin-polarization at the Fermi level and are ideal candidates for spintronic applications. Despite the extensive research in the field, very few materials have been discovered so far. Here we present…

Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

Doped Heusler compounds Co$_2$Cr$_{1-x}$Fe$_{x}$Al with varying Cr to Fe ratio $x$ were investigated experimentally and theoretically. The electronic structure of the ordered, doped Heusler compound Co$_2$Cr$_{1-x}$Fe$_{x}$Al ($x=n/4,…

The electronic band structure-controlled ultrafast demagnetization mechanism in Co2FexMn1-xSi Heusler alloy is underpinned by systematic variation of composition. We find the spin-flip scattering rate controlled by spin density of states at…

The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and…

Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…

In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…

We present results of extensive theoretical studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented…

In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…

We search for new fully compensated half metals, in which only one electronic spin channel is conducting and there exists no net magnetic moment. We focus on half Heusler alloys and we examine the physical consequence of different crystal…

Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing non-quasiparticle states just above the Fermi level. In contrast to the spin-orbit coupling, a large asymmetric non-quasiparticle spectral…

We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…

Half-Heusler compounds with 18 valence electrons are semi-conducting. It will be shown that doping with electrons results in half-metallic ferromagnets, similar to the case of diluted semi-conductors. CoTiSb is known to be a semi-conducting…

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…

By using a multiscale approach based on first-principles density functional theory combined with atomistic spin dynamics, we investigate the electronic structure and magnetization dynamics of an inverse Heusler and a Heusler compound and…

Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…

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).…

The Fe_{x}Co_{1-x}S_{2} system is predicted, on the basis of density functional calculations, to be a half metal for a large range of concentrations. Unlike most known half metals, the half metallicity in this system should be very stable…

Cubic Half-Heusler Cu$_{1-x}$Co$_x$MnSb (0 $\leq$ $x$ $\leq$ 0.1) compounds have been investigated both experimentally and theoretically for their magnetic, transport and electronic properties in search of possible half metallic…