We use first-principles density-functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of -oriented SrTiO3. We find that  biaxial strain, achievable by coherent epitaxial growth along the  direction, induces structural distortions in SrTiO3 that are not present in either bulk or -oriented SrTiO3. Under  biaxial strain, SrTiO3 displays ferroelectricity at tensile strain, and paraelectricity at compressive strain. We compute the phonon spectrum and macroscopic polarization of SrTiO3 as a function of  biaxial strain, and relate our results to the predictions of the free-energy phenomenological model of Pertsev, Tagantsev, and Setter [Phys. Rev. B 61, 825 (2000)PRBMDO0163-182910.1103/PhysRevB.61.R825; Phys. Rev. B 65, 219901 (2002)10.1103/PhysRevB.65.219901].
ASJC Scopus subject areas
- Materials Science(all)
- Physics and Astronomy (miscellaneous)