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

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<sub>2</sub>-<i>I</i>4<sub>1</sub>/<i>amd</i> structure, we identify two novel compounds of Be<sub>3</sub&...

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Bibliographic Details
Main Authors: Han Liu, Yaqian Dan, Ao Zhang, Siyuan Liu, Jincheng Yue, Junda Li, Xuejiao Ma, Yanping Huang, Yanhui Liu, Tian Cui
Format: Article
Language:English
Published: MDPI AG 2022-02-01
Series:Materials
Subjects:
phase transition
structural prediction
high pressure
first-principles
Online Access:https://www.mdpi.com/1996-1944/15/3/1255

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https://www.mdpi.com/1996-1944/15/3/1255

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