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Empirical relation between Pauling electronegativity and self-energy cutoffs in local-density approximation-1/2 quasi-particle approach applied to the calculation of band gaps of binary compound semiconductors

Published online by Cambridge University Press:  05 May 2016

Mauro Ribeiro Jr.
Mauro Ribeiro Jr.*
Affiliation:
Office of Operational Research for Business Intelligence & Technology, Principal Office, 412N Main St., STE100, 82834 Buffalo, USA
*
Address all correspondence to Mauro Ribeiro, Jr. at [email protected]
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Abstract

The local-density approximation (LDA)-1/2 technique has been successfully applied to surmount current limitations in density-functional theory to determine excited-states properties of solids via LDAs to the exchange-correlation functional. The main task to properly apply this technique is to choose the “cut-off” radius to truncate the long-ranged self-energy function, originated by the procedure of removing the spurious self-energy of electrons (and/or holes). The usual procedure is by choosing an extreme of the variation of the band gap as a function of this cutoff. This work examines the relationship between that cut-off parameter and the electronegativity difference between cation and anion in binary compounds calculated self-consistently with LDA-1/2.

Type
Research Letters
Information
MRS Communications , Volume 6 , Issue 2 , June 2016 , pp. 99 - 103
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Copyright
Copyright © Materials Research Society 2016 

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