2011/11/10 by Anna Grünebohm, Mario Siewert, Grünebohm, Anna +6
Chemistry · Engineering · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Optical and Acousto-Optic Technologies #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1111.2575
8 pages, 3 figures
arxiv created 2011/11/10 · openalex publication_date 2011/11/10 · arxiv updated 2011/11/11 · openalex created_date 2022/09/27 · openalex updated_date 2026/07/28
We investigate the impact of uniaxial strain on atomic shifts, dipolar interactions, polarization and electric permittivity in TiO2 (rutile) by using two different implementations of density functional theory. It is shown that calculations using the Vienna ab inito simulation package (VASP) and the plane-wave self-consistent field method (PWscf) yield qualitatively the same atomic relaxations and ferroelectric trends under strain. The phonon dispersion curves of unstrained and strained TiO2 (rutile) obtained by employing the linear response method confirm previous calculations of the giant LO-TO splitting and the appearance of soft polar modes. A second order phase transition into a ferroelectric phase with polarization along (110) appears under expansive strain in (110) direction.