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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...


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

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...


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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