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The F+‐Centre in Alkali Oxides of Antifluorite Structure. a Model Potential Numerical Calculation

 

作者: H. A. Kassim,  

 

期刊: physica status solidi (b)  (WILEY Available online 1986)
卷期: Volume 137, issue 1  

页码: 199-206

 

ISSN:0370-1972

 

年代: 1986

 

DOI:10.1002/pssb.2221370122

 

出版商: WILEY‐VCH Verlag

 

数据来源: WILEY

 

摘要:

AbstractAbsorption energies of the F+‐centre in Li2O and other alkali‐oxides of antifluorite structure are calculated numerically using the point ion and model potentials incorporating core repulsion based on the modified Bartram, Stoneham and Gash pseudopotential as proposed by Matthew and Green. Other effects such as electronic polarization and ionic distortion are also considered. The results obtained are in good agreement with the experimentally assigned value for the band peak position and with the recent variational calculations by Ong on the same syst

 

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