27 citations · 75 across the 5 of their papers we have counts for
5 papers
On the accuracy of the HSE hybrid functional to describe many-electron interactions and charge localization in semiconductors
Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin
Hybrid functionals, which mix a fraction of Hartree-Fock (HF) exchange with local or semilocal exchange, have become increasingly popular in quantum chemistry and computational mat…
Origin of the anomalous semiconducting behaviour in dense lithium
Mauricio A. Flores, Gonzalo Gutiérrez
Experimentally, it is known that lithium undergoes a metal to semiconductor transition at about 80 GPA and a reentrant semiconductor to metal transition near 120 GPA. This unusual…
Defect properties of Sn- and Ge-doped ZnTe: Suitability for intermediate-band solar cells
Mauricio A. Flores
We investigate the electronic structure and defect properties of Sn- and Ge- doped ZnTe by first-principles calculations within the DFT+ formalism. We find that $(\text{Sn}_\te…
Self-compensation in phosphorus-doped CdTe
Mauricio A. Flores, Walter Orellana, Eduardo Menéndez-Proupin
We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects sus…
First-principles DFT + GW study of the Te antisite in CdTe
Mauricio A. Flores, Eduardo Menéndez-Proupin, Walter Orellana
Formation energies, charge transitions levels, and quasiparticle defect states of the tellurium antisite in CdTe are addressed within the DFT${0.05cm}+{0.05…