TY - JOUR
T1 - Lattice energy calculation for quantitatively-modeled Perovskite distortion
AU - Ishigaki, Tadashi
AU - Nikolic, Zoran S.
AU - Watanabe, Tomoaki
AU - Matsushita, Nobuhiro
AU - Yoshimura, Masahiro
N1 - Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.
PY - 2009/5/14
Y1 - 2009/5/14
N2 - In case of reactions, it is a necessary condition that the free energy of formation, ΔfG, of the product is lower than the total free energies of formation of the reactants. The free energy of all reactions and/or all compounds have not been determined in the literature. In this paper, we report the formation, stability, and reactions for all compounds based on their free energies. However, it also seems possible to discuss them based on their lattice energies, because it can be calculated for many compounds if their composition, structure and their lattice parameters are known. Also, we can discuss the formation, stability, etc., for compounds excluding small effects due to temperature and entropy. As a result of the calculations, the lattice energy correlates with the perovskite distortion.
AB - In case of reactions, it is a necessary condition that the free energy of formation, ΔfG, of the product is lower than the total free energies of formation of the reactants. The free energy of all reactions and/or all compounds have not been determined in the literature. In this paper, we report the formation, stability, and reactions for all compounds based on their free energies. However, it also seems possible to discuss them based on their lattice energies, because it can be calculated for many compounds if their composition, structure and their lattice parameters are known. Also, we can discuss the formation, stability, etc., for compounds excluding small effects due to temperature and entropy. As a result of the calculations, the lattice energy correlates with the perovskite distortion.
UR - https://www.scopus.com/pages/publications/67349210183
UR - https://www.scopus.com/pages/publications/67349210183#tab=citedBy
U2 - 10.1016/j.ssi.2008.12.017
DO - 10.1016/j.ssi.2008.12.017
M3 - Article
AN - SCOPUS:67349210183
SN - 0167-2738
VL - 180
SP - 475
EP - 479
JO - Solid State Ionics
JF - Solid State Ionics
IS - 6-8
ER -