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Molecular orbital approaches of the electronic structure and lattice configuration of defects in semiconductors

 

作者: M. Astier,   J.C. Bourgoin,  

 

期刊: Radiation Effects  （Taylor Available online 1980）
卷期: Volume 45, issue 3-4  

页码: 143-154

 

ISSN:0033-7579

 

年代: 1980

 

DOI:10.1080/00337578008208423

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Some aspects of the molecular orbital methods are briefly received. The problems dealing with the evaluation of the total energy are discussed. The conditions of application to a cluster of atoms containing the defect are described. An example of calculation of the lattice distortion and relaxation around the vacancy in diamond, using semi empirical methods, is given.

 

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