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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:
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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author Zhou, Yu
Shi, Lan-Ting
Liang, A-Kun
Zeng, Zhao-Yi
Chen, Xiang-Rong
Geng, Hua-Yun
author_facet Zhou, Yu
Shi, Lan-Ting
Liang, A-Kun
Zeng, Zhao-Yi
Chen, Xiang-Rong
Geng, Hua-Yun
author_sort Zhou, Yu
collection PubMed
description 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 GPa. Two novel high-pressure structures of LaP and LaAs are first reported here. It is found that LaX (X = P, As) undergo a phase transition from NaCl-type structure (Fm3m) to CsCl-type structure (P4/mmm) at 19.04 GPa and 17.22 GPa, respectively. With the elevation of the pressure, C2/m-LaP and Imma-LaAs are the most stable structures up to 70.08 GPa and 85.53 GPa, respectively. Finally, the analysis of the elastic constants and hardness confirms that the C2/m-LaP possesses hardness values up to 23.24 GPa due to the strong covalent P–P bonding and ionic La–P bonding, indicating that it is a potential hard material.
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spelling pubmed-86938282022-04-13 Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study Zhou, Yu Shi, Lan-Ting Liang, A-Kun Zeng, Zhao-Yi Chen, Xiang-Rong Geng, Hua-Yun RSC Adv Chemistry 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 GPa. Two novel high-pressure structures of LaP and LaAs are first reported here. It is found that LaX (X = P, As) undergo a phase transition from NaCl-type structure (Fm3m) to CsCl-type structure (P4/mmm) at 19.04 GPa and 17.22 GPa, respectively. With the elevation of the pressure, C2/m-LaP and Imma-LaAs are the most stable structures up to 70.08 GPa and 85.53 GPa, respectively. Finally, the analysis of the elastic constants and hardness confirms that the C2/m-LaP possesses hardness values up to 23.24 GPa due to the strong covalent P–P bonding and ionic La–P bonding, indicating that it is a potential hard material. The Royal Society of Chemistry 2021-01-13 /pmc/articles/PMC8693828/ /pubmed/35424262 http://dx.doi.org/10.1039/d0ra09238j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Zhou, Yu
Shi, Lan-Ting
Liang, A-Kun
Zeng, Zhao-Yi
Chen, Xiang-Rong
Geng, Hua-Yun
Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title_full Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title_fullStr Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title_full_unstemmed Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title_short Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study
title_sort novel structural phases and the properties of lax (x = p, as) under high pressure: first-principles study
topic Chemistry
url 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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