Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors

Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin

Resultado de la investigación: Article

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.

IdiomaEnglish
Número de artículo155131
PublicaciónPhysical Review B
Volumen98
Número de edición15
DOI
EstadoPublished - 17 oct 2018

Huella dactilar

Beam plasma interactions
electron scattering
Semiconductor materials
Vacancies
Electrons
quantum chemistry
materials science
functionals
silicon carbides
Quantum chemistry
Diamond
electrons
diamonds
Silicon
Materials science
Silicon carbide
Ground state
ground state
Diamonds
defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

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Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors. / Flores, Mauricio A.; Orellana, Walter; Menéndez-Proupin, Eduardo.

En: Physical Review B, Vol. 98, N.º 15, 155131, 17.10.2018.

Resultado de la investigación: Article

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