相关论文: Defects in CrAs and related compounds: a route to …

In a recent publication [Galanakis I et al 2006 \PR B \textbf{74} 140408(R)] we have shown that in the case of CrAs and related transition-metal chalcogenides and pnictides, crystallizing in the zinc-blende structure, the excess of the…

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 present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study,…

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…

Half-metallic ferromagnetism (HMFM) occurs rarely in materials and yet offers great potential for spintronic devices. Recent experiments suggest a class of compounds with the `ThCr$_{2}$Si$_{2}$' (122) structure -- isostructural and…

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…

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…

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…

A ternary ferrimagnetic half-metal, constructed through substituting 25% Fe for Mn in zincblende semiconductor MnTe, is predicted in terms of accurate first-principles calculations. It has a large half-metallic (HM) gap of 0.54eV and its…

Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co$_2$MnZ where Z a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they…

Half-metallic Heusler alloys are among the most promising materials for future applications in spintronic devices. Although most Heusler alloys are ferromagnets, ferrimagnetic or antiferromagnetic (also called fully-compensated…

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.…

First-principles calculations and a tight-binding analysis predict that the iron-pnictide BaCrFeAs2 is a promising candidate for half-metallic material with fully-compensated magnetization. The transition-metal ions Cr and Fe prefer the…

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…

Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially filled $d$ or $f$ shells. It is theoretically predicted that compounds of groups IA and IIA with IV and V, in some structural phases,…

Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…

We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…

Half-metallic ferromagnets and especially the full-Heusler alloys containing Co are at the center of scientific research due to their potential applications in spintronics. For realistic devices it is important to control accurately the…

We report first-principles calculations of zinc-blende half-metals, identifying systems for epitaxial growth with semiconductors, and present calculations for CrAs/GaAs multilayers. We find that half-metallicity is conserved troughout the…