254 citations · 932 across the 11 of their papers we have counts for
11 papers
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Yu Cao, Jiantao Wang, Mingfeng Liu +7
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizab…
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…
Embedding for bulk systems using localized atomic orbitals
F. Libisch, M. Marsman, J. Burgdörfer +1
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the…
Dual behavior of excess electrons in rutile TiO2
A. Janotti, C. Franchini, J. B. Varley +2
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicti…
Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
C. Franchini, R. Kovacik, M. Marsman +4
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic per…
Revisiting the Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
A. Stroppa, G. Kresse, A. Continenza
We perform a comparative \textit{ab-initio} study of Mn-doped Germanium semiconductor using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, DFT+ and Heyd-Scuse…
Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional
A. Stroppa, G. Kresse
We present an ab-initio study of the Mn substitution for Ga in GaN using the Heyd-Scuseria-Ernzerhof hybrid functional (HSE). Contrary to semi-local functionals, the majority Mn t$…
Polaronic hole-trapping in doped
C. Franchini, G. Kresse, R. Podloucky
The present {\em ab initio} study shows that in BaBiO, Bi sites can trap two holes from the valence band to form Bi cations. The trapping is accompanied by large…
{Spin polarization tuning in MnFeGe
A. Stroppa, G. Kresse, A. Continenza
Experimentally, the intermetallic compound MnFeGe has been recently shown to exhibit enhanced magnetic properties and spin polarization compared to the MnGe…
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A. Stroppa, G. Kresse
A study of the adsorption of CO on late 4d and transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site adsorption is presented. The a…
Structural, vibrational and quasiparticle properties of the Peierls semiconductor : a hybrid functional and self-consistent GW+vertex-corrections study
C. Franchini, A. Sanna, M. Marsman +1
is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and…