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cond-mat.mtrl-sci2020
Stable Polar Oxynitrides through Epitaxial Strain
Li Zhu, Hiroyuki Takenaka, R. E. Cohen
We investigate energetically favorable structures of ABON oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice…
cond-mat.mtrl-sci2020★ 26 cited
Prediction of an Extended Ferroelectric Clathrate
Li Zhu, Timothy A. Strobel, R. E. Cohen
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrat…