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Volumn 80, Issue 14, 2009, Pages

Correlation effects in p -electron magnets: Electronic structure of RbO2 from first principles

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EID: 71249117362     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.140411     Document Type: Article
Times cited : (37)

References (21)
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    • Chan, J.A.1    Lany, S.2    Zunger, A.3
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    • I. V. Solovyev, New J. Phys. 10, 013035 (2008). 10.1088/1367-2630/10/1/ 013035
    • (2008) New J. Phys. , vol.10 , pp. 013035
    • Solovyev, I.V.1
  • 19
    • 71249127731 scopus 로고    scopus 로고
    • Since the orbital polarization reduces the symmetry of the electronic structure from tetragonal to orthorhombic, it is essential to disregard all nonorthorhombic symmetry operations during the calculation. To achieve this, we simply neglect all symmetry operations and use the full k -point mesh in all calculations.
    • Since the orbital polarization reduces the symmetry of the electronic structure from tetragonal to orthorhombic, it is essential to disregard all nonorthorhombic symmetry operations during the calculation. To achieve this, we simply neglect all symmetry operations and use the full k -point mesh in all calculations.
  • 20
    • 71249091450 scopus 로고    scopus 로고
    • Note that due to restrictions in the way the orbital occupations can be initialized, we were not able to systematically converge all four patterns for all considered U values.
    • Note that due to restrictions in the way the orbital occupations can be initialized, we were not able to systematically converge all four patterns for all considered U values.
  • 21
    • 4243690324 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2


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