Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence based interatomic potential for PbTiO${}_3$

Shi Liu, Ilya Grinberg, Hiroyuki Takenaka +1

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…