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Chen, Mei-Qi; Li, Yan-Shan; Wang, Yi-Fan; Yang, Qing-Yun; Wang, Wen; Cheng, Cai; Li, Ling; Liu, Ke
Computational materials science, July 2024, 2024-07-00, Letnik: 243Journal Article
Display omitted •Six new stable phases of BAs are predicted.•The predicted BAs of the six structures are all indirect bandgap semiconductor materials and brittle materials.•The band gap of the R3m BAs is larger than that of the traditional cubic boron arsenide.•The anisotropy of four new BAs phases is lower than that of traditional cubic boron arsenide. The new stable structure of BAs under normal pressure is predicted by combining CALYPSO structure search method and first-principles calculations. Six new phases of BAs compounds are predicted, which are R3m BAs, P63mc BAs, P63/mmc BAs, P3m1 BAs, Pnnm BAs and Pm BAs. According to their elastic constants and phonon dispersion, they are mechanically stable and dynamically stable. The elastic constants, Young’s modulus, bulk modulus, anisotropy index, sound velocity, and Debye temperature of the six BAs structures are obtained. The Young’s modulus of these six structures is lower than that of cubic boron arsenide, and the Young’s modulus of R3m BAs is the smallest. The calculated B/G and Poisson’s ratio show that the six BAs structures are brittle materials. The electronic structures of these six BAs structures are calculated by PBE and HSE06 functionals. The calculation results show that they are all indirect band gap semiconductor materials, and the band gap of R3m BAs is the largest. The electron distribution and bonding of six predicted BAs compounds are analyzed.
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