INTERATOMIC POTENTIAL, PHONON-SPECTRUM, AND MOLECULAR-DYNAMICS SIMULATION UP TO 1300-K IN YBA2CU3O7-DELTA

被引：55
作者：
CHAPLOT, SL
机构：
[1] Nuclear Physics Division, Bhabha Atomic Research Centre
来源：
PHYSICAL REVIEW B | 1990年 / 42卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.42.2149
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An interatomic potential for YBa2Cu3O7- based on Coulomb and short-range interactions is proposed. The calculated minimum energy structure, phonon spectrum, and the results of the molecular-dynamics computer simulation up to 1300 K on thermal expansion and the orthorhombic-to-tetragonal phase transition are in fair agreement with reported experiments. © 1990 The American Physical Society.
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页码：2149 / 2154
页数：6
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