TY - JOUR
T1 - First-principles study of epitaxial strain in perovskites
AU - Diéguez, Oswaldo
AU - Rabe, Karin M.
AU - Vanderbilt, David
PY - 2005/10/1
Y1 - 2005/10/1
N2 - Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B, 49, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides: BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, and BaZrO3. In addition, we investigate the effects of a nonzero normal stress. The results are shown to be useful in predicting the structure and polarization of perovskite oxide thin films and superlattices.
AB - Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B, 49, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides: BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, and BaZrO3. In addition, we investigate the effects of a nonzero normal stress. The results are shown to be useful in predicting the structure and polarization of perovskite oxide thin films and superlattices.
UR - http://www.scopus.com/inward/record.url?scp=29644448215&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.72.144101
DO - 10.1103/PhysRevB.72.144101
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:29644448215
SN - 1098-0121
VL - 72
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 14
M1 - 144101
ER -