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Structural, mechanical and electronic properties and hardness of ionic vanadium dihydrides under pressure from first-principles computations

Based on a combination of the CALYPSO method for crystal structure prediction and first-principles calculations, we explore the crystal structures of VH(2) under the pressure range of 0−300 GPa. The cubic Fm-3m phase with regular VH(8) cubes is predicted to transform into orthorhombic Pnma structure...

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Detalles Bibliográficos
Autores principales:	Wang, Wenjie, Zhang, Chuanzhao, Jin, Yuanyuan, Li, Song, Zhang, Weibin, Kong, Panlong, Xie, Chengwu, Du, Chengzhuo, Liu, Qian, Zhang, Caihong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7264295/ https://www.ncbi.nlm.nih.gov/pubmed/32483252 http://dx.doi.org/10.1038/s41598-020-65910-4

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