Open AccessElectronic structures, band-gap origins and magnetisms of Ti2Cr-based alloys with CuHg2Ti-type structure
Author(s) -
Jia Hong-Ying,
Xianying Dai,
Liying Wang,
Ran Liu,
Xiaotian Wang,
Pengpeng Li,
Yuting Cui,
Wenhong Wang,
Guangheng Wu,
Guodong Liu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.107103
Subject(s) - ferrimagnetism , materials science , condensed matter physics , band gap , semiconductor , semimetal , alloy , electronic band structure , doping , electronic structure , magnetic moment , magnetization , metallurgy , optoelectronics , magnetic field , physics , quantum mechanics
The electronic structures, band-gap origins and magnetisms of Ti2Cr-based alloys with CuHg2Ti-type structure are studied using the first principles calculations. It is found that Ti2CrK (K=Si, Ge) alloys are semiconductors Ti2CrK (K=Sb, Bi) alloys are predicted to be half-metallic ferrimagnets and their half-metallic band gaps are affected directly by the S states of Sb and Bi atoms. Ti2CrSn alloy is a completely-compensated ferrimagnetic semiconductor. Due to the different band-gap origins of Ti2CrSn alloy in two spin directions, we can adjust the width of band gap by doping engineering. The ferrimagnetic spin-gapless materials are achieved by substituting Si or Ge for Sn. Substituting Fe or Mn for Cr, we gain a series of half-metallic materials. Ti2Cr1-xFexSn and Ti2Cr1-xMnxSn alloys are in ferrimagnetic states. All the half-metallic Ti2Cr-based alloys follow Mtotal=Zt-18 rule (Mtotal is the total magnetic moment and Zt is the valence concentration).