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• W3024756904 abstract "The crystal structures, lattice dynamics, mechanical, electronic properties, and electron–phonon coupling of Th3N4 under environmental conditions and high pressures have been studied by merging first-principles calculations and particle-swarm optimization algorithm. Four structures are identified for Th3N4, including the R3¯m, I4¯3d, R3¯, and C2/m phases, in which the I4¯3d, R3¯, and C2/m phases are newly predicted. Their mechanical properties, including the Poisson's ratio σ, the elastic anisotropy factor AU, and the Pugh's ratio B/G, have been calculated and discussed. The results show that the R3¯m, I4¯3d, and R3¯ phases of Th3N4 behave ductile nature, while the C2/m phase behaves brittle nature. Among them, the I4¯3d phase of Th3N4 almost exhibits completely anisotropic nature. Besides, our electronic band structure calculations show that the pressure-induced semiconductor-metal transition occurs following the I4¯3d to R3¯ phase transition. Further, the electron-phonon coupling of the R3¯ phase has been analyzed. The results we obtained are of significance to further understand the physical essence of Th3N4 and its practical engineering applications." @default.
• W3024756904 created "2020-05-21" @default.
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• W3024756904 date "2020-04-02" @default.
• W3024756904 modified "2023-09-25" @default.
• W3024756904 title "<i>Ab initio</i> investigation of pressure-induced structural transitions and electronic evolution of Th₃N₄" @default.
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• W3024756904 doi "https://doi.org/10.1080/08957959.2020.1763335" @default.
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