33 citations · 41 across the 5 of their papers we have counts for
5 papers
Multiscale Models For Perovskite Optimisation
Philippe Baranek, James P. Connolly, Antoine Gissler +3
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculatio…
Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations
J. Baima, A. Zelferino, P. Olivero +2
Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vaca…
Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of LiZrNCl
Betül Pamuk, Jacopo Baima, Roberto Dovesi +2
We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, , and the intervalley electron-phonon coupling in LiZrN…
Analytical Hartree-Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodi…
Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
K. Doll, R. Dovesi, R. Orlando
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity.…