相关论文: Half-metallic ferromagnetism in the RbSe and CsTe …

Existence of ferromagnetism in bulk calcium compounds is discovered theoretically. First-principles calculations of calcium phosphide, calcium arsenide and calcium antimonide in the zinc-blende structure have been performed to show the…

Employing first-principles calculations we study the structural, electronic and magnetic properties of the [Sc$_{1-x}$V$_x$]C and [Sc$_{1-x}$V$_x$]Si alloys. In their equilibrium rocksalt structure all alloys are non-magnetic. The…

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…

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…

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…

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…

The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with the…

Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of…

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…

Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…

Electronic structure calculations from first-principles are employed to design some new half-metallic fully-compensated ferrimagnets (or as they are widely known half-metallic antiferromagnets) susceptible of finding applications in…

The emergence of the field of spintronics brought half-metallic ferromagnets to the center of scientific research. A lot of interest was focused on newly created transition-metal pnictides (such as CrAs) and chalcogenides (such as CrTe) in…

We find that three nonstoichiometric cubic binary chromium chalcogenides, namely Cr3S4, Cr3Se4, and Cr3Te4, are stable half-metallic ferromagnets with wide half-metallic gaps on the basis of systematic state-of-the-arts first-principles…

Six half-metallic ferromagnets X0.75Y0.25C (X=Si, Ge, Sn and Y =Ca and Sr) with zinc-blende structure, resulting from alkaline-earth (Ca, Sr) substitution for X, are predicted based on the density functional theory. The calculated total…

We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…

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…

The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…

Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional…

We present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization…

Electronic structures of MC where M is the alkali and alkaline earth metals with the rocksalt structure are calculated by full potential density functional codes. We find that the spin magnetic moment in the compounds is mainly contributed…