MODELING THE O2--O2- INTERACTION FOR ATOMISTIC SIMULATIONS

被引：7

作者：

FRANCISCO, E

RECIO, JM

BLANCO, MA

PENDAS, AM

机构：

[1] Departamento de Química Física Y Analítica, Facultad de Química, Universidad de Oviedo

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.51.11289

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles general scheme to generate crystal consistent interatomic potentials is applied to model the ionic interactions within the MgO crystal. Our procedure makes use of the electron-gas formalism and introduces quantum-mechanical ionic electron densities that are allowed to relax with the crystal geometry. The many-body energetic contributions that appear due to the deformation suffered by the ions upon crystal formation are also incorporated in the potentials. A complete characterization of the static behavior and the crystal stability of MgO under hydrostatic pressure reveals the suitability of the new set of interatomic potentials. © 1995 The American Physical Society.

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页码：11289 / 11295

页数：7

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