Ge-Yong Mao | Searcharxiv

arXiv2015

First-principles study of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge)

We investigate the electronic structure and magnetic properties of four quaternary Heusler alloys ZrMnVZ and ZrCoFeZ (Z=Si, Ge) by using first-principle calculations. It is shown that ZrMnVSi, ZrMnVGe and ZrCoFeSi are half-metallic ferromagnets with considerable half-metallic gaps of 0.14, 0.18 and 0.22 eV, respectively. ZrCoFeGe is a nearly half-metallic, the changes of properties for this alloy under pressure is investigated, the spin polarization of this alloy is 98.99\% at equilibrium lattice constant.

cond-mat.mtrl-sci↗

arXiv2011

Half-metallic properties for the Ti2YZ (Y=Fe,Co,Ni,Z=Al,Ga,In) Hesuler alloys: A first-principles study

Using the full-potential local orbital minimum-basis method,the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler alloys,the full-Heusler alloys show a Slater-Pauling behavior and the total spin magnetic moment per unit cell(Mt) following the rule Mt=Zt-18. The origin of the gap in these half-metallic alloys are well understood. It is found that the half-metallic properties of Ti2-based compounds are insensitive to the lattice distortion and a fully spin polarization can be obtained within a wide range of lattice parameters. This is favorable in practical application.

cond-mat.mtrl-sci↗