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Volumn 82, Issue 7, 2010, Pages

Theory of defect complexes in insulators

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EID: 77957588679     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.073104     Document Type: Article
Times cited : (11)

References (27)
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    • The total energies in Fig. are calculated using GGA+U (with U=3.4eV and 2.6 eV on Mn and Cr, respectively, and J=1.0eV) as described in Ref.. A rigid shift of 0.27 eV (Ref.) is applied to the valence band edge, and to obtain the negative charge states of the Cr defect, additional constant potentials (Refs.) of 9.0 and -1.0 were applied on the Gas and Ns orbitals, respectively.
    • The total energies in Fig. are calculated using GGA + U (with U = 3.4 eV and 2.6 eV on Mn and Cr, respectively, and J = 1.0 eV) as described in Ref.. A rigid shift of 0.27 eV (Ref.) is applied to the valence band edge, and to obtain the negative charge states of the Cr defect, additional constant potentials (Refs.) of 9.0 and - 1.0 were applied on the Ga s and N s orbitals, respectively.
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