Effect of quantum fluctuations on structural phase transitions in SrTiO3 and BaTiO3

W. Zhong and David Vanderbilt
Phys. Rev. B 53, 5047 – Published 1 March 1996
PDFExport Citation

Abstract

Using path-integral Monte Carlo 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 130 to 110 K. 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. © 1996 The American Physical Society.

  • Received 20 September 1995

DOI:https://doi.org/10.1103/PhysRevB.53.5047

©1996 American Physical Society

Authors & Affiliations

W. Zhong and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

References (Subscription Required)

Click to Expand
Issue

Vol. 53, Iss. 9 — 1 March 1996

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×