Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors
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Fecha
2018-10
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en
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American Physical Society
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Resumen
Hybrid functionals, which mix a fraction of Hartree-Fock exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational materials science. Here, we assess the accuracy of the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional to describe many-electron interactions and charge localization in semiconductors. We perform diffusion quantum Monte Carlo calculations to obtain the accurate ground-state spin densities of the negatively charged (SiV)- and the neutral (SiV)0 silicon-vacancy center in diamond and of the cubic silicon carbide (3C-SiC) with an extra electron. We compare our diffusion quantum Monte Carlo results with those obtained with the HSE functional and find a good agreement between the two methods for (SiV)- and (SiV)0, whereas the correct description of 3C-SiC with an extra electron crucially depends on the amount of Hartree-Fock exchange included in the functional. Also, we examine the case of the neutral Cd vacancy in CdTe, for which we assess the performance of HSE versus the many-body GW approximation for the description of the position of the defect states in the band gap. © 2018 American Physical Society.
Notas
Indexación: Scopus.
This paper was supported by the Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT, Chile) under Grants No. 1170480 (W.O.) and No. 1171807 (M.A.F. and E.M-P.). Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).
This paper was supported by the Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT, Chile) under Grants No. 1170480 (W.O.) and No. 1171807 (M.A.F. and E.M-P.). Powered@NLHPC: This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02).
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Citación
Physical Review B, 98(15), art. no. 155131.