ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


First-principles study of the influence of (110) strain on the ferroelectric trends of TiO2

A. Grünebohm, M. Siewert, C. Ederer, P. Entel.

Ferroelectrics, 429, 31-42, (2012)

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.

DOI: 10.1080/00150193.2012.676945
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