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arXiv · 1110.5411

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

Xiao-Ping Wei·Jian-Bo Deng·Ge-Yong Mao·Shi-Bin Chu·Xian-Ru Hu
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Abstract

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.

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Xiao-Ping Wei, Jian-Bo Deng, Ge-Yong Mao, Shi-Bin Chu, Xian-Ru Hu. 2011-10-25. Half-metallic properties for the Ti2YZ (Y=Fe,Co,Ni,Z=Al,Ga,In) Hesuler alloys: A first-principles study. https://arxiv.org/abs/1110.5411

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