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4 papers · 1 filter
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
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…