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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

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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.

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Acknowledgment

Part of this work was done with the computational resources of the High Performance Computing laboratory of the University of Sao Paulo. To Walter Kohn (in memoriam).

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  1. Office of Operational Research for Business Intelligence & Technology, Principal Office, 412N Main St., STE100, 82834, Buffalo, USA

    Maura Ribeiro Jr

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  1. Maura Ribeiro Jr
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Ribeiro, M. 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. MRS Communications 6, 99–103 (2016). https://doi.org/10.1557/mrc.2016.16

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