65 citations · 216 across the 11 of their papers we have counts for
11 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…
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…
Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: Stability and optical properties from ab-initio calculations
Walter Orellana, J. D. Correa
The stability, electronic and optical properties of single-walled carbon nanotubes (CNTs) and graphene noncovalently functionalized with free-base tetraphenylporphyrin (TPP) molecu…
Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations
Walter Orellana
The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-correcte…
Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties
E. Menéndez-Proupin, W. Orellana
The quantum states and thermodynamical properties of the Te vacancy in CdTe are addressed by first principles calculations, including the supercell size and quasiparticle correctio…