PHASE-TRANSITIONS IN BATIO3 FROM FIRST PRINCIPLES

被引：609

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.

引用

页码：1861 / 1864

页数：4

共 31 条

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