Now showing items 1-5 of 5

    • 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 ...
    • 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 ...
    • Flores, Mauricio A.; Orellana, Walter; Menendez Proupin, Eduardo (American Physical Society, 2017)
      We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defect states of several P-related point defects susceptible to cause self-compensation are ...
    • Flores, Mauricio A.; Orellana, Walter; Menéndez Proupin, Eduardo (American Physical Society, 2017)
      We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defect states of several P-related point defects susceptible to cause self-compensation are ...
    • 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 ...