First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

New, stable stoichiometries in Be-P systems are investigated up to 100 GPa by the CALYPSO structure prediction method. Along with the BeP(2)-I4(1)/amd structure, we identify two novel compounds of Be(3)P(2)-P-42(1)m and Be(3)P(2)-C2/m. It should be noted that the Be-P compounds are predicted to be e...

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Detalles Bibliográficos
Autores principales: Liu, Han, Dan, Yaqian, Zhang, Ao, Liu, Siyuan, Yue, Jincheng, Li, Junda, Ma, Xuejiao, Huang, Yanping, Liu, Yanhui, Cui, Tian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8839631/
https://www.ncbi.nlm.nih.gov/pubmed/35161197
http://dx.doi.org/10.3390/ma15031255

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