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
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α-BeH2 (insulator) 233&_mathId=si0003.gif&_user=111111111&_pii=S0022369716300233&_rdoc=1&_issn=00223697&md5=2f5ab923d6fffab45dad08ea67ad5efd">
233-si0003.gif"> β-BeH2 (metallic) 233&_mathId=si0004.gif&_user=111111111&_pii=S0022369716300233&_rdoc=1&_issn=00223697&md5=ebe18896199cbe50fb88ccaf11fdf2a0">233-si0004.gif"> γ-BeH2 (semiconducting).- •
In BeH2 obtaining high-pressure phases with superconducting properties is possible.
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Equilibrium volume collapse from α- to β-phase»β- to γ-phase transition.
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Obtained dielectric constant for α-BeH2 is in excellent agreement with earlier reported value.
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BeH2 shows anisotropic behavior in all three studied phases.