Half-metallic properties in Co2XSn (X = Ti, V and Cr) full-Heusler compound

Abstract

First-principles calculations based on density functional theory (DFT) confirm the half-metallic ferromagnetism in both [Formula: see text] and [Formula: see text], and the nearly half-metallic ferromagnetism in [Formula: see text] Heusler alloys with the [Formula: see text]-type structure [Formula: see text]. The electronic band structures and density of states (DOS) calculations of the [Formula: see text] and [Formula: see text] compounds show that the spin-up electrons are metallic, whereas the spin-down bands are semiconducting with a gap of 0.47 eV and 0.53 eV, respectively, with 0.21 eV and 0.36 eV as a spin-flip gap, respectively. The [Formula: see text] and [Formula: see text] Heusler were half-metal compounds with magnetic moment of [Formula: see text] and [Formula: see text] at the equilibrium lattice constants [Formula: see text] Å and [Formula: see text] Å, respectively, which agrees with the Slater–Pauling rule, and have 100% polarization for a wide range of lattice parameters. The [Formula: see text] is a nearly half-metal (NHF) compound with magnetic moment of [Formula: see text] and 92.9% polarization at the equilibrium lattice constants [Formula: see text] Å and acquire half-metal behavior under the pressure 16.70 GPa.

Design of Heusler alloys using Co-VB-Sn (VB = V, Nb, Ta) atoms within ab initio calculations for thermoelectric applications

“…The lattice parameter optimizations for Vanadium FH alloys are presented in Figure 4.2 (b). For FH-A, a = 6.02 Å in good agreement with literature [119,120]. Conversely, FH-B (6.24 Å) and FH-C (6.50 Å) have larger lattice parameters.…”

Investigation on Structural, Electronic, Thermal, and Thermoelectric Properties of Co-=SUB=-2-=/SUB=-MnGa under Pressure Based on Density Functional Theory

“…Heusler compounds are one of the main group in halfmetal category compounds that invoke interest among researchers [1][2][3][4][5]. These compounds are divided into two groups: full-Heusler alloys and half-Heusler alloys.…”

Elastic, mechanical, anisotropic, optical and magnetic properties of V2NiSb Heusler alloy

“…Because of their miscellaneous physical aspects and high-tech importance, all groups of Heusler alloys have been subjected to many theoretical and experimental investigations [14][15][16][17][18][19][20][21][22][23][24] up to date. However, the sole work dealing with V 2 NiSb Heusler alloy that we came across is performed by Wang et al [25].…”