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Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

The particle swarm optimization algorithm and density functional theory (DFT) are extensively performed to determine the structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) in the pressure range of 0 to 100 G...

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Detalles Bibliográficos
Autores principales:	Zhou, Yu, Shi, Lan-Ting, Liang, A-Kun, Zeng, Zhao-Yi, Chen, Xiang-Rong, Geng, Hua-Yun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693828/ https://www.ncbi.nlm.nih.gov/pubmed/35424262 http://dx.doi.org/10.1039/d0ra09238j

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