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Stability of B1 and B2 phases from electronic density topology considerations

 

作者: A.Martín Pendás,   J.M. Recio,   M. Flórez,   M.A. Blanco,   E. Francisco,  

 

期刊: Radiation Effects and Defects in Solids  （Taylor Available online 1995）
卷期: Volume 134, issue 1-4  

页码: 201-203

 

ISSN:1042-0150

 

年代: 1995

 

DOI:10.1080/10420159508227214

 

出版商: Taylor & Francis Group

 

关键词: Localized Quantum Mechanical Methods;Atoms in Molecules;Ionic Crystals;Phase Transitions

 

数据来源: Taylor

 

摘要:

It is preliminary reported how the consideration of the topology of the electronic density of B1 and B2 phases of alkali halides, obtainedviaquantum mechanical simulation, makes it possible to connect the stability or metastability of the lattices with geometrical factors. The latter turn out to validate the classical ionic model and some of the most controversial critics posed against it over the years.

 

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