期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 164, 期 -, 页码 177-182出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2015.08.040
关键词
Magnetic materials; Ab initio calculations; Band-structure; Magnetic properties
资金
- National Basic Research Program of China [2011CB606401]
- Chinese Postdoctoral Science Foundation [2014M560886]
- Fundamental Research Funds for the Central Universities [FRF-TP-14-011A1]
- 111 Project [B12012]
In the present work, we have investigated the structural, electronic and magnetic properties of Ti(2)VZ (Z = Si, Ge, Sn) alloys with Hg2CuTi-type structure in the framework of density functional theory with generalized gradient approximation (GGA). The calculated results show that Ti2VSi and Ti2VGe alloys belong to half-metallic compounds with a perfect 100% spin polarization at the Fermi level while Ti2VSn alloy is just a conventional ferrimagnetism compound. And the total magnetic moment of Ti2VSi and Ti2VGe obey the Slater Pauling (SP) rule. In a moderate variation range of lattice distortion, Ti2VSi and Ti2VGe remain half-metallicity. We expect that our calculated results may trigger Ti(2)VZ (Z = Si, Ge, Sn) applying in the future spintronics field. (C) 2015 Elsevier B.V. All rights reserved.
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