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Ab initio calculations of phonon spectra in ATiO3 perovskite crystals (A = Ca, Sr, Ba, Ra, Cd, Zn, Mg, Ge, Sn, Pb) | | Alexander I. Lebedev
; | | Date: |
1 May 2013 | | Abstract: | The phonon spectra of calcium, strontium, barium, radium, cadmium, zinc,
magnesium, germanium, tin, and lead titanates with the perovskite structure are
calculated from first principles within the density functional theory. By
analyzing the unstable modes in the phonon spectra, the possible lattice
distortions are determined and the energies of the corresponding phases are
calculated. From analyzing the phonon spectra, force constants, and
eigenvectors of TO phonons, a conclusion is drawn on the origin of the
ferroelectricity in considered crystals. It is shown that the main factors
determining the possible off-centering of atoms in the A position are the
geometric size and electronic configuration of these atoms. | | Source: | arXiv, 1305.0240 | | Services: | Forum | Review | PDF | Favorites | |
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