Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis
AO Bing-Yun1**, AI Juan-Juan2, GAO Tao2**, WANG Xiao-Lin1, SHI Peng1, CHEN Pi-Heng, YE Xiao-Qiu
1Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis
AO Bing-Yun1**, AI Juan-Juan2, GAO Tao2**, WANG Xiao-Lin1, SHI Peng1, CHEN Pi-Heng, YE Xiao-Qiu
1Science and Technology on Surface Physics and Chemistry Laboratory, P.O. Box 718-35, Mianyang 621907 2Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
摘要We report on the first-principles calculations of the electronic structure of face-centered cubic PuH2 and hexagonal PuH3 combining the full potential linearized augmented plane−wave basis with the density functional theory plus a Hubbard parameter U for considering the strong Coulomb correlation between localized Pu 5f electrons. Most importantly, the findings provide evidence for the first time that a spectacular metal−insulator transition occurs on the phase transformation from PuH2 to PuH3.
Abstract：We report on the first-principles calculations of the electronic structure of face-centered cubic PuH2 and hexagonal PuH3 combining the full potential linearized augmented plane−wave basis with the density functional theory plus a Hubbard parameter U for considering the strong Coulomb correlation between localized Pu 5f electrons. Most importantly, the findings provide evidence for the first time that a spectacular metal−insulator transition occurs on the phase transformation from PuH2 to PuH3.
(Metal-insulator transitions and other electronic transitions)
引用本文:
AO Bing-Yun**;AI Juan-Juan;GAO Tao**;WANG Xiao-Lin;SHI Peng;CHEN Pi-Heng;YE Xiao-Qiu. Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis[J]. 中国物理快报, 2012, 29(1): 17102-017102.
AO Bing-Yun**, AI Juan-Juan, GAO Tao**, WANG Xiao-Lin, SHI Peng, CHEN Pi-Heng, YE Xiao-Qiu. Metal-Insulator Transition of Plutonium Hydrides: DFT+U Calculations in the FPLAPW Basis. Chin. Phys. Lett., 2012, 29(1): 17102-017102.
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