Physics – Condensed Matter – Materials Science
Scientific paper
1997-02-21
Physics
Condensed Matter
Materials Science
21 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/
Scientific paper
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.
Vanderbilt David
Zhong Wang
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