Szotek, Z. and Winter, H. and Temmerman, W.M. (1991) On the selfinteraction correction to the local spin density approximation. Accademia Peloritana dei Pericolanti Classe FF.MM.NN., 69. pp. 525.

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Abstract
We have implemented the selfinteraction correction (SIC) to the local approximation of the density functional theory (DFT) within the linearmuffintinorbital atomic sphere approximation (LMTOASA) band structure method for solids. Contrary to the application of the SIC to atoms the SIC in solids is less well founded, The magnitude of the correction depends on the degree of localization of the oneelectron wave functions; i,e. a Wannier function giving rise to a larger correction than a Bloch function. So, one should minimize the total energy with respect to all possible choices of oneelectron wave functions. By applying the SIC within the LMTOASA to systems like rare gas solids, ionic crystals and semicore states in metals, we find that the SIC corrects at least some of the local density functional (LDF) theory deficiences and the changes are consistent with the estimates which can be made on the basis of the selfinteraction corrected atomic calculations. This SICLDF scheme is also used to provide a better description of these materials where both localized and extended states are present, and among them, rare earth metals and Mott insulators like 3d monoxides.
Item Type:  Article 

Subjects:  M.U.S.  Miscellanea > Atti Accademia Peloritana > Classe di Scienze Fisiche, Matematiche e Naturali > 1991 > Supplemento 2 M.U.S.  Miscellanea > Atti Accademia Peloritana > Classe di Scienze Giuridiche, Economiche e Politiche > 1991 > Supplemento 2 M.U.S.  Miscellanea > Atti Accademia Peloritana > Classe di Lettere, Filosofia e belle Arti > 1991 > Supplemento 2 
Depositing User:  Dr M P 
Date Deposited:  21 Sep 2012 11:27 
Last Modified:  21 Sep 2012 11:27 
URI:  http://cab.unime.it/mus/id/eprint/776 
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