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arXiv 1708.04096cond-mat.mtrl-sci
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外尔半金属NbP、NbAs、TaP和TaAs的高压相

High-pressure phases of Weyl semimetals NbP, NbAs, TaP and TaAs

Zhaopeng Guo, Pengchao Lu, Tong Chen, Juefei Wu, Jian Sun, Dingyu Xing

摘要:

采用晶体结构搜索和第一性原理计算相结合的方法,系统地研究了TaAs族(NbP,NbAs,TaP和TaAs)的高压相图。计算结果表明,NbAs和TaAs具有相似的相图,具有相同的结构相变序列:I 41 md $\rightarrow$ P-6 m ~ 2 $\rightarrow$ P ~(21)/c $\rightarrow$ Pm-3 m,但相变压力略有不同。NbP和TaP的相变顺序与NbAs和TaAs的相变顺序有些不同。其中出现新的结构,例如,NbP中的Cmcm结构和TaP中的Pmmn结构。有趣的是,在高压相P-6 m2-NbAs的电子结构中,与高压相P-6 m2-TaAs类似,同时存在Weyl点和三重简并点。

英文摘要:

The high pressure phase diagrams of TaAs family (NbP, NbAs, TaP and TaAs) are explored systematically using crystal structure search together with first-principles calculations. Our calculations show that NbAs and TaAs have similar phase diagrams and possess the same structural phase transition sequence of I41md $\rightarrow$ P-6m2 $\rightarrow$ P21/c $\rightarrow$ Pm-3m, with a bit different transition pressures. The phase transition sequence of NbP and TaP are somewhat different from that of NbAs and TaAs. In which new structures emerge, for instance, the Cmcm structure in NbP and the Pmmn structure in TaP. It is found interestingly that in the electronic structure of the high-pressure phase P-6m2-NbAs, there are Weyl points and triple degenerate points coexisted, similar to the high-pressure P-6m2-TaAs.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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