Role of polarization effects in the prediction of an orthorhombic high-pressure phase in NaBr

被引：1
|
作者：
Marqués, M [1 ]
Flórez, M [1 ]
Blanco, MA [1 ]
Recio, JM [1 ]
机构：
[1] Univ Oviedo, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
来源：
HIGH PRESSURE RESEARCH | 2002年 / 22卷 / 02期
关键词：
alkali halides; polarization effects; high pressure; equation of state; phase transitions; ab initio calculations;
D O I：
10.1080/08957950290008747
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The pressure-induced polymorphism of NaBr has been investigated by means of a quantum-mechanical Hartree-Fock localized scheme implemented in the ab initio Perturbed Ion code. Polarization effects are included using a semiclassical model and considering constant and volume dependent ionic polarizabilities. The equilibrium cell geometry, the bulk modulus and its press-are derivative have been evaluated for the B1, B2, and B33 phases. The relative merits of several polarization models in the static description of the B33 structural parameters and phase stability diagram are analyzed. Preliminary results describing the B1 and B33 phases using a common monoclinic P2(1)/m unit cell are also reported.
引用
收藏
页码：439 / 442
页数：4
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