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Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Abstract In this paper, the crystal geometry, electronic structure, lattice vibration, Infrared and Raman spectra of ternary layered borides M3AlB2 (M = Ti, Zr, Hf, Ta) are studied by using first principles calculation method based on the density functional theory. The electronic structure of M3AlB2...

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Wedi'i Gadw mewn:
Prif Awduron: Shengzhao Wang, Lanli Chen, Haoshan Hao, Chong Qiao, Jinfan Song, Chaojun Cui, Bin Liu
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Nature Portfolio 2024-07-01
Cyfres:Scientific Reports
Pynciau:
MAB phase
First-principles
Infrared spectra
Raman spectra
Mynediad Ar-lein:https://doi.org/10.1038/s41598-024-65980-8
Tagiau: Ychwanegu Tag
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