Analysis of the electric field gradient in the perovskites SrTiO3 and BaTiO3: Density functional and model calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 12, 2009, Pages

  Koch, K ^a   Kuzian, R O ^b   Koepernik, K ^c   Kondakova, I V ^b   Rosner, H ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL PHYSICS OF SOLIDS   (Germany)

^b FRANTSEVICH INSTITUTE FOR PROBLEMS OF MATERIALS SCIENCE   (Ukraine)

^c IFW DRESDEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70350638954     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.125113     Document Type: Article

References (28)

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21. The parameters Vπ and Vσ are from the WE (p-d) model and Vpdπ = Vπ and Vpdσ are from the Harrison (s-p-d) model, see Appendix 0, Sec. 3.
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26. The origin of the discrepancy with respect to the sign might be due to a different definition of the EFG in the applied codes.
27. Note, that we use another sign in the definition of nEw compared to Ref Eqs. 30 31.
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