PHASE-TRANSITIONS IN BATIO3 FROM FIRST PRINCIPLES

被引：608
|
作者：
ZHONG, W [1 ]
VANDERBILT, D [1 ]
RABE, KM [1 ]
机构：
[1] YALE UNIV,DEPT APPL PHYS,NEW HAVEN,CT 06520
来源：
PHYSICAL REVIEW LETTERS | 1994年 / 73卷 / 13期
关键词：
D O I：
10.1103/PhysRevLett.73.1861
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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-principles ultrasoft pseudopotential calculations. This approach is applied to BaTiO3, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats; and spontaneous polarizations are all in good agreement with experiment. The order-disorder versus displacive character of the transitions and the roles played by different interactions are discussed.
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页码：1861 / 1864
页数：4
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