Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3

Details Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3 Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3

1995-09-21

arxiv.org/abs/mtrl-th/9509005v1

Physics

Condensed Matter

Materials Science

Revtex (preprint style, 14 pages) + 2 postscript figures. A version in two-column article style with embedded figures is avail

Scientific paper

10.1103/PhysRevB.53.5047

Using path-integral Monte Carol simulations and an ab initio effective Hamiltonian, we study the effects of quantum fluctuations on structural phase transitions in the cubic perovskite compounds SrTiO3 and BaTiO3. We find quantum fluctuations affect ferroelectric (FE) transitions more strongly than antiferrodistortive (AFD) ones, even though the effective mass of a single FE local mode is larger. For SrTiO3 we find that the quantum fluctuations suppress the FE transition completely, and reduce the AFD transition temperature from 130K to 110K. For BaTiO3, quantum fluctuations do not affect the order of the transition, but do reduce the transition temperature by 35-50 K. The implications of the calculations are discussed.

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