Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe) | Zendy

Miloud Ibrir | Zendy; Saïd Lakel | Zendy; Saadi Berri | Zendy; S. Alleg | Zendy; R. Bensalem | Zendy

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Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

Author(s) -

Miloud Ibrir,

Saïd Lakel,

Saadi Berri,

S. Alleg,

R. Bensalem

Publication year - 2015

Publication title -

aip conference proceedings

Language(s) - English

Resource type - Conference proceedings

eISSN - 1551-7616

pISSN - 0094-243X

DOI - 10.1063/1.4914237

Subject(s) - wien2k , ferromagnetism , materials science , lattice constant , ab initio , electronic structure , condensed matter physics , magnetic semiconductor , density functional theory , ab initio quantum chemistry methods , metal , computational chemistry , chemistry , local density approximation , physics , metallurgy , molecule , diffraction , organic chemistry , optics

Structural, electronic and magnetic properties of three semi-Heusler compounds of CoTiSb, NiTiSb and FeTiSb were calculated by the method (FP-LAPW) which is based on the DFT code WIEN2k. We used the generalized gradient approximation (GGA (06)) for the term of the potential exchange and correlation (XC) to calculate structural properties, electronic properties and magnetic properties. Structural properties obtained as the lattice parameter are in good agreement with the experimental results available for the electronic and magnetic properties was that: CoTiSb is a semiconductor NiTiSb is a metal and FeTiSb is a half-metal ferromagnetic.

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