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Article 2019-03

Autor: Orellana, W. Menéndez-Proupin, E. Flores, M.A.

The role of interstitial chlorine in the electronic properties of CdTe is addressed by density functional theory calculations including hybrid functionals and large unit cells. The stability and diffusion energy barriers of the impurity are analyzed as a function of the Fermi level position in th...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/11354

Repositorio Universidad Andrés Bello
Enlace permanente

Orellana, W. ,  Menéndez-Proupin, E. ,  Flores, M.A. ,  [Energetics and Electronic Properties of Interstitial Chlorine in CdTe] ,  Energetics and Electronic Properties of Interstitial Chlorine in CdTe
Article 2018-10

Autor: Flores, M.A. Orellana, W. Menéndez-Proupin, E.

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-elect...

Enlace original: http://repositorio.unab.cl/xmlui/handle/ria/11378

Repositorio Universidad Andrés Bello
Enlace permanente

Flores, M.A. ,  Orellana, W. ,  Menéndez-Proupin, E. ,  [Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors] ,  Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors

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