Related papers: Half-metallic Zinc-blende Compounds
We report on first-principles calculations of multilayers of zinc-blende half-metallic ferromagnets CrAs and CrSb with III-V and II-VI semiconductors, in the [001] orientation. We examine the ideal and tetragonalised structures, as well as…
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…
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…
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…
The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…
In this paper we investigate theoretically the ground state NiAs-type structure of MnAs and we compare the magnetic and structural properties with an hypothetical zincblende structure. A zincblende structure can be obtained, in principle,…
We report systematic first-principles calculations for ordered zinc-blende compounds of the transition metal elements V, Cr, Mn with the sp elements N, P, As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb, and…
The need for spin-injectors having the same zincblende-type crystal structure as conventional semiconductor substrates has created significant interests in theoretical predictions of possible metastable ``half-metallic'' zincblende…
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…
The development of new techniques such as the molecular beam epitaxy have enabled the growth of thin films of materials presenting novel properties. Recently it was made possible to grow a CrAs thin-film in the zinc-blende structure. In…
Half-metallic ferrimagnetism is crucial for spintronic applications with respect to ferromagnets due to the lower stray fields created by these materials. Studying the effect of defects in CrAs and related transition-metal chalcogenides and…
Studies of Cr-doped III-V nitrides, dilute magnetic alloys, in the zinc-blende crystal structure are presented. The objective of the work is to investigate half-metallicity in Al(0.75)Cr(0.25)N, Ga(0.75)Cr(0.25)N and In(0.75)Cr(0.25)N for…
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…
Correlation effects on the electronic structure of half-metallic CrAs in zinc-blende structure are studied for different substrate lattice constants. Depending on the substrate the spectral weight of the non-quasiparticle states might be…
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…
We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic…
We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap.…
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…
Lattice parameter, bulk modulus, formation energy and magnetism equilibrium structure in all-d transition metals $Ni_2XMn$ (X=Co,Cr,Fe) for Full and Inverse Heusler structure are studied by first-principles calculations. Tetragonal…
Li-based half-Heusler alloys have attracted much attention due to their potential applications in optoelectronics and because they carry the possibility of exhibiting large magnetic moments for spintronic applications. Due to their…