Related papers: Ferromagnetic materials in the zinc-blende structu…
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.…
The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the…
To optimize the processing conditions for the (Cr,Fe)S non-equilibrium phase with a pyrrhotite-type structure, the phase states and magnetic properties of the specimens obtained at various sintering temperatures were investigated. A…
Two dimensional magnetic materials, with tunable electronic properties could lead to new spintronic, magnetic and magneto-optic applications. Here, we explore intrinsic magnetic ordering in two dimensional monolayers of transition metal…
We introduce new type of ferromagnets, CaN and SrN, which were designed using first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 $\mu_{\rm B}$ per chemical formula unit. Out of the…
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 investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]$_{\infty}$ is found to be…
Over the last decade the search for compounds combining the resources of semiconductors and ferromagnets has evolved into an important field of materials science. This endeavour has been fuelled by continual demonstrations of remarkable…
The magnetic properties of polycrystalline samples of Ba3Cu3In4O12 (In-334) and Ba3Cu3Sc4O12 (Sc-334) are reported. Both 334 phases have a structure derived from perovskite, with CuO4 squares interconnected to form half-twist ladders along…
The Dzyaloshinskii-Moriya (DM) interaction is present in the transition metal dichalcogenides (TMDC) magnets of form $M_{1/3}T$S$_{2}$ ($M$ $=$ 3d transition metal, $T$ $\in$ {Nb, Ta}), given that the intercalants $M$ form…
Recent materials research has advanced the maximum ferromagnetic transition temperature in semiconductors containing magnetic elements toward room temperature. Reaching this goal would make information technology applications of these…
We report on a theoretical and experimental study of CuMn-V antiferromagnets. Previous works showed low-temperature antiferomagnetism and semimetal electronic structure of the semi-Heusler CuMnSb. In this paper we present theoretical…
In this work the theoretical and experimental investigations of Co2TiZ (Z = Si, Ge, or Sn) compounds are reported. Half-metallic ferromagnetism is predicted for all three compounds with only two bands crossing the Fermi energy in the…
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…
Using first principles calculations as based on density functional theory, we propose a class of so far unexplored diluted ferromagnetic semiconductors and half-metals. Here, we study the electronic properties of recently synthesized $ 4d $…
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 study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The chiral helimagnet, $Cr_{1/3}NbS_{2}$, hosts exotic spin textures, whose influence on the magneto-transport properties, make this material an ideal candidate for future spintronic applications. To date, the interplay between macroscopic…
Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally…