Half-metallic state and magnetic properties versus the lattice constant in Ti2CoSn Heusler compound: An ab initio study

Abstract

The half metallic properties of T i 2 CoSn full-Heusler compound is studied within the framework of the density functional theory with the Perdew Burke Ernzerhof generalized gradient approximation (GGA). Structural optimization was performed and the calculated equilibrium lattice constant is 6.340Ȧ. The spin up band of compound has metallic character and spin down band is semiconducting with an indirect gap of 0.598 eV at equilibrium lattice constant. For the lattice parameter, ranging from 6.193 to 6.884Ȧ the compound presents 100% spin polarization and a total magnetic moment of 3µ B .

First-principles study on the magnetic and half-metallic properties of the Heusler alloy Ti 2 CoSn (110) surface

“…While in (b) 2 Cu MnAl -type structure (space group 225, 3 Fm m ), two X atoms are located at A and C sites, whereas Y and Z atoms are located at B and D sites, respectively. Recently, the 2 Ti CoSn with 2 Hg CuTi -type Heusler alloy had been predicted to be complete half-metal with integer magnetic moment 3 B  per formula unit based on the first-principles calculations [24,25].…”

Electronic structure and half-metallicity of new quaternary Heusler alloys NiFeTiZ (Z=Si, P, Ge, and As)

“…Moreover, they are compatible with conventional semiconductors with zinc-blende structure for fabricatiing of spintronic devices based on the Heusler-half-metal/semiconductor heterogeneous structures. Up to now many theoretical studies on Heusler alloys have been performed [9][10][11][12][13][14][15][16][17][18].…”

Electronic structures, magnetic properties and half-metallicity in Heusler alloys Zr2IrZ (Z = Al, Ga, In)

“…To examine that the Hg 2 CuTi-type Zr 2 IrZ (Z ¼ Al, Ga, In) alloys can be synthesized in the experiment and the phase stability, the formation energy E formation was calculated by subtracting the sum of equilibrium total energies for constituent elements (Zr and Ir with HCP structures, Al, Ga, In with FCC structures), from the equilibrium total energies of corresponding alloys under current study, using the formula: E formation ¼ (E tol À2 E Zr ÀE Ir ÀE Z ), we find that the E formation of these three alloys are À2.54 eV, À2.65 eV, and À2.72 eV, respectively. The calculated formation energy turns out to be negative and comparable for the same kind of alloys [3,4,22]. Negative formation energy means the compound is energetically stable.…”

“…This value is quite larger than the most of Zr-based Heusler-type HM materials (eg. ZrCoFeSi (0.22 eV), ZrMnVSi (0.14 eV) and ZrMnVGe (0.18 eV)), also lager than in Ti 2 CoSn (0.59 eV) [22]. The wider HM gap has a stronger ability to resist destruction of temperature stability of halfmetallicity.…”