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Using path-integral Monte Carol simulations and an ab initio effectiveHamiltonian, we study the effects of quantum fluctuations on structural phasetransitions in the cubic perovskite compounds SrTiO3 and BaTiO3. We findquantum fluctuations affect ferroelectric (FE) transitions more strongly thanantiferrodistortive (AFD) ones, even though the effective mass of a single FElocal mode is larger. For SrTiO3 we find that the quantum fluctuations suppressthe FE transition completely, and reduce the AFD transition temperature from130K to 110K. For BaTiO3, quantum fluctuations do not affect the order of thetransition, but do reduce the transition temperature by 35-50 K. Theimplications of the calculations are discussed.

physical review. b, condensed matter

Effect of quantum fluctuations on structural phase transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SrTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></…

Effect of quantum fluctuations on structural phase transitions inSrTiO3andBaTiO3