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Volumn 82, Issue 15, 2010, Pages

Effects of spin-orbit coupling and strong correlation on the paramagnetic insulating state in plutonium dioxides

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EID: 78149255730     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.155131     Document Type: Article
Times cited : (41)

References (36)
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    • We used the "standard" PAW potentials provided with VASP. In these potentials, the numbers of the valence electrons are 6 and 16 for O and Pu, respectively. The cut-off radii become 1.52 a.u. and 1.8 a.u. for O and Pu, respectively.
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    • In this setting, the number of plane-waves reached ∼ 22, 000.
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    • We have compared the force convergence of cutoff energy 500 eV and 9 × 9 × 9 k points with that of cutoff energy 700 eV and 11 × 11 × 11 k points, and their difference is less than 0.01 eV/A. Thus, the cutoff energy 500 eV and 9 × 9 × 9 k points give enough accuracy as long as the force convergence is less than 0.01 eV/A.
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    • 1.5% strain is adopted to calculate the elastic constants
    • -1.5% strain is adopted to calculate the elastic constants.
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    • We estimate the standard error by the least-square method for the results of ±0.5% and ±1.0% strains. The obtained bulk modulus is 230.66±2.87 GPa, which agrees with that of Birch-Murnaghan fitting and that of 1.5% strain.
    • We estimate the standard error by the least-square method for the results of ± 0.5 % and ± 1.0 % strains. The obtained bulk modulus is 230.66 ± 2.87 GPa, which agrees with that of Birch-Murnaghan fitting and that of 1.5% strain.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.