First-Principles Study of the Influence of (110) Strain on the Ferroelectric Trends of TiO2
作者： A. Grünebohm , M. Siewert , C. Ederer , P. Entel
DOI: 10.1080/00150193.2012.676945
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摘要: We investigate the impact of uniaxial strain on atomic shifts, dipolar interactions, polarization and electric permittivity in TiO2 (rutile) by using two different implementations density functional theory. It is shown that calculations Vienna ab inito simulation package (VASP) plane-wave self-consistent field method (PWscf) yield qualitatively same relaxations ferroelectric trends under strain. The phonon dispersion curves unstrained strained obtained employing linear response confirm previous giant LO-TO splitting appearance soft polar modes. A second order phase transition into a with along (110) appears expansive direction.
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