首页|Determination of structural stability, elastic, thermal and half metallic behavior of CoZrVZ (Z = Al, Ga, In, Sn) quaternary Heusler alloys: A DFT study
Determination of structural stability, elastic, thermal and half metallic behavior of CoZrVZ (Z = Al, Ga, In, Sn) quaternary Heusler alloys: A DFT study
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NSTL
Elsevier
Physical characteristics of new quaternary Heusler alloys (QHAs) CoZrVZ (Z = Al, Ga, In, Sn) are determined employing first-principles calculations. Perdew-Burke-Ernzerhof (PBE) exchange and correlation functional treated with generalized gradient approximation (GGA) within full potential linearized augmented plane wave (FP-LAPW) method. Structural parameters are obtained through geometry optimization process for three nonequivalent configurations and Type I is found the most stable. Calculations for magnetic phases i.e. ferromagnetic (FM), anti-ferromagnetic (AFM) and non-magnetic (NM) are performed. Elastic, thermal and magnetic properties are investigated. All alloys are half-metallic (HM) in nature and magnetic moments are in well agreement to Slater-Pauling rule. The estimated Curie temperature (Tc) is well above the room temperature. The mechanical parameters confirmed that all alloys except CoZrVSn are stable and have ductile nature. Thermal properties predicted that all alloys have high melting temperature (Tm). All determined characteristics envisaged that these QHAs are suitable for technological and spintronic applications.
NSTL
Elsevier
