most citedPhase transitions in BaTiO from first principles

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cond-mat1994★ 693 cited

Phase transitions in BaTiO from first principles

W. Zhong, David Vanderbilt, K. M. Rabe

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-princip…