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Supporting data for "investigation on topological materials by first-principles calculations "

dataset
posted on 27.09.2021, 10:54 by Yuanjun JinYuanjun Jin
The dateset includes three parts. This first on is about the 2D Dirac semimetals without inversion symmetry. The crystalline structure of 2D Dirac semimetals, i.e., SbSSn family, is provided. The electron band strucuture without and with SOC, phonon spectra are also included. The plotted figures are the topological edge states, and Berry curvature, etc.. The second is the ideal phonon nodal rings in bcc-C8. The crystalline structure of bcc C8, phonon spectra, surface states on (001) and (110) surfaces, and Berry curvature distribution are provided. The third one is the Double Weyl phonons driven by chiral point groups. The crystalline structure of RbBeO, related phonon spectra, phonon nontrivial surface states on (001) surface, Berry curvature, and corresponding figures are provided.

The provided input files for VASP calculations can support other researchers for further investigation.

Notes: Part1 is published by Two-Dimensional Dirac Semimetals without Inversion Symmetry, 10.1103/PhysRevLett.125.116402

Part2 is published by Ideal Intersecting Nodal Ring Phonons in a Body-Centered Cubic C8;
10.1103/PhysRevB.98.220103

Part3 is published by Tunable double Weyl phonons driven by chiral point group symmetry; 10.1103/PhysRevB.103.104101

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