Browsing by Author "7822bbbb-01a6-4cb7-8e24-0583f5afbc00"

Now showing items 1-4 of 4

    • Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge ... 
      Flores, Mauricio; Orellana, Walter; Menéndez Proupin, Eduardo (American Physical Society, 2018)
      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 ...
    • Energetics and electronic properties of interstitial chlorine in CdTe 
      Orellana, Walter; Menéndez Proupin, Eduardo; Flores, Mauricio A. (Wiley, 2018)
      The role of interstitial chlorine in the electronic properties of CdTe isaddressed by density functional theory calculations including hybrid func-tionals and large unit cells. The stability and diffusion energy barriers ...
    • Self-compensation in chlorine-doped CdTe 
      Orellana, Walter; Menéndez-Proupin, Eduardo; Flores, Mauricio A. (Nature Publishing Group, 2019)
      Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (ClTe and ...
    • Sn-doped CdTe as promising intermediate-band photovoltaic material 
      Flores, Mauricio A.; Menéndez Proupin, Eduardo; Orellana, Walter; Peña, Juan L. (Institute of Physics, 2017)
      The formation energies, charge transition levels and quasiparticle defect states of several tin-related impurities are investigated within the DFT + GW formalism. The optical spectrum obtained from the solution of the ...