Chin. Phys. Lett.  2012, Vol. 29 Issue (1): 017102    DOI: 10.1088/0256-307X/29/1/017102
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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
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AO Bing-Yun, AI Juan-Juan, GAO Tao et al  2012 Chin. Phys. Lett. 29 017102
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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.
Keywords: 71.27.+a      71.30.+h     
Received: 11 July 2011      Published: 07 February 2012
PACS:  71.27.+a (Strongly correlated electron systems; heavy fermions)  
  71.30.+h (Metal-insulator transitions and other electronic transitions)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/29/1/017102       OR      https://cpl.iphy.ac.cn/Y2012/V29/I1/017102
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AO Bing-Yun
AI Juan-Juan
GAO Tao
WANG Xiao-Lin
SHI Peng
CHEN Pi-Heng
YE Xiao-Qiu
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