物理学报Issue(5)：053103-1-053103-7,7.DOI:10.7498/aps.63.053103
半Heusler型Na1-xCsxAlGe（06x61）合金能带反转结构的研究
Band inversion in half Heusler-typ e Na1-xCsxAlGe(0 6 x 6 1)
摘要
Abstract
The influences of doping whit congeners on the band topology in half Heusler-type of NaAlGe alloys are investigated using the first-principles calculations. It is found that the Na1-xCsxAlGe alloys with a normal band order are converted into topological nontrivial phases when x is up to 0.125. We argue that it is the degree of hybridization between Al and Ge determine the band order at the Fermi level. The Na or Cs only plays a role of the valence electron contributor and influences the lattice parameter.关键词
第一性原理计算/拓扑绝缘体/半Heusler合金/电子结构Key words
first-principles calculations/topological insulator/half Heusler compound/electronic structure引用本文复制引用
王啸天,代学芳,贾红英,王立英,张小明,崔玉亭,王文洪,吴光恒,刘国栋..半Heusler型Na1-xCsxAlGe（06x61）合金能带反转结构的研究[J].物理学报,2014,(5):053103-1-053103-7,7.基金项目
国家自然科学基金(批准号:51271071,11074160)、教育部新世纪优秀人才支持计划(批准：NCET-10-0126)、河北省应用基础研究计划重点基础研究项目(批准号:12965136D)、河北省高校百名优秀创新人才支持计划和河南省科技攻关计划项目(批准号:102102210037)资助的课题@@@@Project supported by the National Natural Science Foundation of China (Grant Nos.51271071,11074160), the Ministry of Education Program for New Century Excellent Talents of China (Grant No. NCET-10-0126),100 Excellent Innovative Talents Program of Hebei Province and Henan Province Science and Technology Research Project (Grant No.102102210037) （批准号:51271071,11074160）
