First-principles study of electronic structure and metal¨Cinsulator transition of plutonium dihydride and trihydride

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• 作者：Juanjuan  ; Ai^a ;   ; ^{sxsc200809@163.com} ; Tao  ; Liu^a ; Tao  ; Gao^a ;   ; ^{gaotao2010@gmail.com} ; Bingyun  ; Ao^b
• 关键词：Plutonium hydride ; Electronic structure ; Metal&ndash ; insulator transition
• 刊名：Computational Materials Science
• 出版年：2012
• 出版时间：January 2012
• 年：2012
• 卷：51
• 期：1
• 页码：127-134
• 全文大小：947 K

文摘

The electronic structures of cubic PuH₂ and hexagonal PuH₃ have been calculated by combining the full potential linearized augmented plane wave method (FLAPW) with the local spin density and generalized gradient approximation plus a Hubbard parameter U (LSDA + U and GGA + U) for considering the strong Coulomb correlation between localized Pu 5f electrons. Our study indicates that PuH₂ is metallic, while PuH₃ is a semiconductor with a small band gap about 0.26 eV. The bonds in PuH₂ system have some covalent character. For PuH₃, besides the covalent bonds, particularly, the bonding between Pu and octahedral H atoms is of prominent ionicity. In addition, the conductivity and resistivity data is also worked out at 300 K and low temperature of 4 K. The conductivity decreases from a metallic behavior of PuH₂ to the semiconducting region of PuH₃. The experimentally undetermined metal¨Cinsulator transition has been firstly discovered in Pu¨CH system theoretically.