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Band inversion in half Heusler-type Na1-xCsxAlGe(0 x 1)

Wang Xiao-Tian Dai Xue-Fang Jia Hong-Ying Wang Li-Ying Zhang Xiao-Ming Cui Yu-Ting Wang Wen-Hong Wu Guang-Heng Liu Guo-Dong

Band inversion in half Heusler-type Na1-xCsxAlGe(0 x 1)

Wang Xiao-Tian, Dai Xue-Fang, Jia Hong-Ying, Wang Li-Ying, Zhang Xiao-Ming, Cui Yu-Ting, Wang Wen-Hong, Wu Guang-Heng, Liu Guo-Dong
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  • Received Date:  30 October 2013
  • Accepted Date:  27 November 2013
  • Published Online:  05 March 2014

Band inversion in half Heusler-type Na1-xCsxAlGe(0 x 1)

  • 1. School of physics and electronic engineering, Chongqing normal university, Chongqing 400044, China;
  • 2. School of Material Sciences and Engineering, Hebei University Technology, Tianjin 300130, China;
  • 3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Fund Project:  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).

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.

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