Consistency criterion for ferroelectric free energy cluster expansion | Zendy

Svetina S. | Zendy; Blinc R. | Zendy; ŽEKŠ B. | Zendy

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Consistency criterion for ferroelectric free energy cluster expansion

Author(s) -

Svetina S.,

Blinc R.,

ŽEKŠ B.

Publication year - 2009

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560010681

Subject(s) - ferroelectricity , hamiltonian (control theory) , cluster expansion , cluster (spacecraft) , consistency (knowledge bases) , convergence (economics) , series (stratigraphy) , statistical physics , energy (signal processing) , physics , mathematics , computer science , thermodynamics , quantum mechanics , mathematical optimization , geometry , dielectric , paleontology , economics , programming language , economic growth , biology

The necessary condition that the cluster expansion as developed to determine the approximate free energy of hydrogen‐bonded ferroelectrics [1] is thermodynamically consistent, is discussed, and the convergence of the series tested for the case of the KD 2 PO 4 model Hamiltonian.

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