First-principles study of half-metallic properties of the Heusler alloy Ti2CoGe

Journal of Alloys and Compounds

2014

First principles FPLAPW calculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated materials are stable against decomposition, in ferromagnetic configuration and crystallize in the inverse Heusler structures. The half-metallic properties as function of the variation of unit cell volumes are analysed regarding the fourth main group constituent elements. The electronic structure calculations for Sc2CoSi and Sc2CoSn show half-metallic characters, with indirect band gaps of 0.544 eV and 0.408 eV at optimised lattice parameters of 6.28Ȧ and 6.62Ȧ, respectively. For Sc2CoGe compound, the Fermi energy is not pinned inside the energy band gap from minority density of states, neither for unit cell contraction nor for enlargement. The calculated total magnetic moments are 1µ B /f.u., for all compounds, in agreement with Slater-Pauling rule.

Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 99%

Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc2CoZ (Z = Si, Ge, Sn)

Journal of Alloys and Compounds

2014

“…Recently, scientific interest was stimulated by theoretical investigations of many T i 2 based compounds, T i 2 Y Z (Y =V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Z=B, Al, Ga, In, Si, Ge ) [21,22,23,24,25,26,27,28,29], which exhibit half metallic character. However, the electronic configuration of T i 2 CoSi compound has never been analyzed.…”

Section: Introductionmentioning

confidence: 99%

Prediction of half metallic properties in Ti2CoSi Heusler alloy based on density functional theory

Journal of Magnetism and Magnetic Materials

Palade

Kuncser

2013

The electronic and magnetic properties of T i 2 CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030Ȧ. The compound is a half-metallic ferromagnet with an energy gap in minority spin channel of 0.652 eV at equilibrium lattice constant, which leads to a 100% spin-polarization. The obtained total magnetic moment from spin-polarized calculations is 3.0 µ B for values of lattice constants higher than 5.941Ȧ. The half-metallicity is spoiled for a compressed volume of 4%, suggesting a possible application as pressure sensitive material.

“…In the present paper, the half metallic properties of T i 2 CoSn are theoretically investigation by first-principles calculations of density of states, energy bands, and magnetic moments. The purpose is to analyze if the half-metallicity reported in T i 2 CoB Kervan et al (2011), T i 2 CoGe Huang et al (2012) and T i2CoZ(Z=Al, Ga, In) Bayar et al (2011);Kervan et al (2011Kervan et al ( , 2012; Wei et al (2012); Zheng et al (2012) is destroyed by the substitution of B, Ge, Al, Ga or In with Sn atoms.…”

Section: Introductionmentioning

confidence: 99%

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

Solid State Communications

Palade

Kuncser

2012

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 .