Developing a force field for the Ba1-xCaxZrO3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure

Zhang, J.; Qi, Y.; Rappe, A. M.

doi:10.1103/physrevb.105.214204

Developing a force field for the ${Ba}_{1 - x} {Ca}_{x} {ZrO}_{3}$ ferroelectric alloy: Prediction of a ferroelectric superlattice structure

Journal Article · 01 June 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.214204· OSTI ID:1982779

; Qi, Y.;

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1982779

Journal Information:: Physical Review. B, Vol. 105, Issue 21; ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

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Developing a force field for the Ba 1 - x Ca x ZrO 3 ferroelectric alloy: Prediction of a ferroelectric superlattice structure

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Developing a force field for the ${Ba}_{1 - x} {Ca}_{x} {ZrO}_{3}$ ferroelectric alloy: Prediction of a ferroelectric superlattice structure