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The Vkcentre in NaCl

 

作者: A. Testa,   A.M. Stoneham,   C.R. A. Catlow,   K.S. Song,   A.H. Harker,   J.H. Harding,  

 

期刊: Radiation Effects and Defects in Solids  （Taylor Available online 1991）
卷期: Volume 119-121, issue 1  

页码: 27-32

 

ISSN:1042-0150

 

年代: 1991

 

DOI:10.1080/10420159108224849

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

We calculate the excitation energies of the Vkcentre in NaCl by an approach combining an Unrestricted Hartree Fock code with classical potentials to simulate the defect and the distorted lattice around it. This treatment gives better results than previous calculations based on the levels of the Cl−2molecule. Results on the elastic dipole tensor are also discussed.

 

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