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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Bibliographic Details

Published in:	Scientific Reports
Main Authors:	Shengzhao Wang, Lanli Chen, Haoshan Hao, Chong Qiao, Jinfan Song, Chaojun Cui, Bin Liu
Format:	Article
Language:	English
Published:	Nature Portfolio 2024-07-01
Subjects:	MAB phase First-principles Infrared spectra Raman spectra
Online Access:	https://doi.org/10.1038/s41598-024-65980-8