156 citations · 502 across the 18 of their papers we have counts for
18 papers
The decoupled DFT- method for defect excitation energies
Joshua Claes, Bart Partoens, Dirk Lamoen
The DFT- method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing…
Charge localization, frustration relief, and spin-orbit coupling in UO
Rolando Saniz, Gianguido Baldinozzi, Ine Arts +3
Research efforts on the low temperature magnetic order and electronic properties of UO have been inconclusive so far. Reinterpreting neutron scattering results, we use grou…
First-principles study of defects at grain boundaries in CuGaSe
R. Saniz, J. bekaert, B. Partoens +1
We present a first-principles computational study of cation-Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect…
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
Kamal Choudhary, Marnik Bercx, Jie Jiang +3
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of t…
First-principles study of CO and OH adsorption on In-doped ZnO surfaces
R. Saniz, N. Sarmadian, B. Partoens +6
We present a first-principles computational study of non-polar ZnO (100) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position o…
Exceeding the Shockley-Queisser limit within the detailed balance framework
Marnik Bercx, Rolando Saniz, Bart Partoens +1
The Shockley-Queisser limit is one of the most fundamental results in the field of photovoltaics. Based on the principle of detailed balance, it defines an upper limit for a single…