Local structure and macroscopic properties in PbMg1/3Nb 2/3O3-PbTiO3 and PbZn1/3Nb 2/3O3-PbTiO3 solid solutions

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 22, 2004, Pages

  Grinberg, Ilya ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LEAD; MAGNESIUM; NIOBIUM; TITANIUM; ZINC DERIVATIVE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIELECTRIC CONSTANT; DIPOLE; MOLECULAR INTERACTION; PHASE TRANSITION; SOLID; TRANSITION TEMPERATURE;

EID: 13844292774     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.220101     Document Type: Article

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27. Ionized +2 reference configurations were used for Pb, Mg, and Zn, ionized +4 and +5 were used for Ti and Nb, and a neutral reference configuration was used for O. Energy cutoffs of 50 Ry were used for all elements except for Zn for which 56 Ry was used. Real space cutoffs were 2.0, 1.83, 1.95, 1.70, 1.75, and 1.5 for Pb, Mg, Zn, Ti, Nb, and O, respectively.
28. Following the approach of Ref. 26, we used approximate Z* values of 3.6, 2.6, 2.6, 7.4, 4.0, 12.0, 6.4, and 6.4 for Pb, Mg, Zn, Nb, Sc, W, Ti, and Zr, respectively. Oxygen Z* were ≈=-5.0 and ≈-2.5 for the parallel and perpendicular elements of the tensor, respectively, varied slightly to satisfy the electrostatic sum rule for each composition.