1997/02/21 by David Vanderbilt, Vanderbilt, David, W. L. Zhong +1
Materials Science · #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Ferroelectric and Piezoelectric Materials #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.cond-mat/9702198
openalex publication_date 1997/02/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We extend our previous first-principles theory for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion, first-principles calculations to determine expansion parameters, and Monte Carlo simulations to study the resulting system. We apply this approach to three cubic perovskite compounds, SrTiO3, CaTiO3, and NaNbO3, that are known to undergo antiferrodistortive phase transitions. We calculate their transition sequences and transition temperatures at the experimental lattice constants. For SrTiO3, we find our results agree well with experiment. For more complicated compounds like CaTiO3 and NaNbO3, which can have many different structures with very similar energy, the agreement is somewhat less.