First-principles study on the structural and electronic properties of metallic HfH(2) under pressure

The crystal structures and properties of hafnium hydride under pressure are explored using the first-principles calculations based on density function theory. The material undergoes pressure-induced structural phase transition I4/mmm→Cmma→P2(1)/m at 180 and 250 GPa, respectively, and all of these st...

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Publicado no:Sci Rep
Main Authors: Liu, Yunxian, Huang, Xiaoli, Duan, Defang, Tian, Fubo, Liu, Hanyu, Li, Da, Zhao, Zhonglong, Sha, Xiaojing, Yu, Hongyu, Zhang, Huadi, Liu, Bingbing, Cui, Tian
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group 2015
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4476111/
https://ncbi.nlm.nih.gov/pubmed/26096298
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep11381
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