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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX₃-type LaWN₃ perovskite structure.

ABSTRACT: The development of ABX₃-type advanced perovskite materials has become a focus for both scientific researchers and the material genome initiative (MGI). In addition to the traditional perovskite ABO₃ and halide perovskite ABX₃, LaWN₃ is discovered as a new ABX₃-type advanced perovskite structure. The elastic and optical properties of this novel LaWN₃ structure are systematically studied via DFT. Based on the calculated elastic constants, the bulk modulus, shear modulus, Young's modulus and Pugh modulus ratio are precisely obtained. Results show that (1) LaWN₃ is an indirect bandgap semiconductor with a hybrid occuring near the Fermi level and the main contributions are La-d, W-d and N-p. (2) LaWN₃

SUBMITTER: Liu X

PROVIDER: S-EPMC9053388 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX₃-type LaWN₃ perovskite structure.

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3 perovskite structure.

OmicsDI is part of the ELIXIR infrastructure

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX₃-type LaWN₃ perovskite structure.