| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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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| Cite this article: |
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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.
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| Keywords:
71.27.+a
71.30.+h
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Received: 11 July 2011
Published: 07 February 2012
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| PACS: |
71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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71.30.+h
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(Metal-insulator transitions and other electronic transitions)
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