First-Principles Investigation of ThO2

Ya Ping Li; Ping Qian; Li Jun Bai; Jin Chun Li; Jiang Shen

doi:10.4028/www.scientific.net/AMR.535-537.2531

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 535-537First-Principles Investigation of ThO2

First-Principles Investigation of ThO₂

Abstract:

We systematically performed first-principles investigations of the structural properties, electron energy band, and densities of states (DOS) for ThO2. All calculations were carried out using the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches. We also compared our findings with experimental data and other calculations. The lattice parameter obtained using the GGA+U agrees well with the experimental value.

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Advanced Materials Research (Volumes 535-537)

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2531-2534

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https://doi.org/10.4028/www.scientific.net/AMR.535-537.2531

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June 2012

Authors:

Ya Ping Li, Ping Qian, Li Jun Bai, Jin Chun Li, Jiang Shen

Keywords:

DFT+U, First-Principle, Structural Property, ThO₂

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