Publication Date:
2013-09-07
Description:
Author(s): Shi Liu, Ilya Grinberg, Hiroyuki Takenaka, and Andrew M. Rappe We present a modified bond-valence model of PbTiO 3 based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the framework of a tight-binding model. An energy term, bond-valenc... [Phys. Rev. B 88, 104102] Published Fri Sep 06, 2013
Keywords:
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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