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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.