Ab-initio study of structural phase transitions and optoelectronic properties in BeH<sub>2</sub> at increasing pressure

Ab-initio study of structural phase transitions and optoelectronic properties in BeH₂ at increasing pressure

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作者：Vikas Nayak ; ^{vikas.nayak88@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Udai Pratap Verma
关键词：Density functional theory ; Phase transition ; BeH2 ; Hydrogen storage ; Optoelectronic properties
刊名：Journal of Physics and Chemistry of Solids
出版年：2016
出版时间：June 2016
年：2016
卷：93
期：Complete
页码：14-21
全文大小：2656 K

文摘

•: α-BeH₂ (insulator) $\overset{29.40 GPa}{⟹}$ β-BeH₂ (metallic) $\overset{53.77 GPa}{⟹}$ γ-BeH₂ (semiconducting).
•: In BeH₂ obtaining high-pressure phases with superconducting properties is possible.
•: Equilibrium volume collapse from α- to β-phase»β- to γ-phase transition.
•: Obtained dielectric constant for α-BeH₂ is in excellent agreement with earlier reported value.
•: BeH₂ shows anisotropic behavior in all three studied phases.