2014/04/04 by Xiyue Cheng, Cheng, Xiyue, Ronghan Li +8
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Quantum Mechanics and Non-Hermitian Physics #Topological Materials and Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1404.1157
5 pages, 4 figures
arxiv created 2014/04/04 · openalex publication_date 2014/04/04 · arxiv updated 2014/04/07 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
By means of first-principles calculations, we found that the early characterized three-dimensional topological bulk Dirac semimetal of the P63/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 suggest a new ground state phase which crystalizes in the P3c1 structure with a buckled graphite-like Na/Bi sheets, which is both energetically and dynamically more stable. Moreover, the calculations also uncovered that the P3c1 phase at the ground state is also a topological 3D Dirac semimetal, being exactly the same as the electronic states of the metastable P63/mmc phase.