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Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi
X. Y. Cheng; R. H. Li; Y. Sun; X. Q. Chen; D. Z. Li; Y. Y. Li
2014
Source PublicationPhysical Review B
ISSN1098-0121
Volume89Issue:24
AbstractBy means of the first-principles calculations, we found that the early characterized 3D topological Dirac semimetal P6(3)/mmc-Na3Bi is dynamically unstable at the ground state due to the presence of the large imaginary phonon frequencies around the K point. Alternatively, our calculations suggested a new ground-state phase crystalizing in a P(3) over bar c1 structure with buckled graphite-like Na/Bi sheets, which is both energetically and dynamically stable. Moreover, the calculations also uncovered that the P(3) over bar c1 phase is a 3D topological Dirac semimetal, with exactly the same electronic states of the metastable P6(3)/mmc phase.
description.department[cheng, xiyue ; li, ronghan ; sun, yan ; chen, xing-qiu ; li, dianzhong ; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; xingqiu.chen@imr.ac.cn
KeywordHigh-pressure Synthesis Crystal-structure Structure Refinement Wannier Functions Transition Bismuthide Arsenide Space Hall
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73203
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
X. Y. Cheng,R. H. Li,Y. Sun,et al. Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi[J]. Physical Review B,2014,89(24).
APA X. Y. Cheng,R. H. Li,Y. Sun,X. Q. Chen,D. Z. Li,&Y. Y. Li.(2014).Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi.Physical Review B,89(24).
MLA X. Y. Cheng,et al."Ground-state phase in the three-dimensional topological Dirac semimetal Na3Bi".Physical Review B 89.24(2014).
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