no code implementations • 4 Mar 2021 • Zhen Tong, Traian Dumitrică, Thomas Frauenheim
Monolayer molybdenum trioxide (MoO$_3$) is an emerging two-dimensional (2D) material with high electrical conductivity.
Materials Science
no code implementations • 4 Feb 2021 • Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi, Bálint Aradi, Thomas Frauenheim, Susan Köppen
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.
Materials Science Chemical Physics
no code implementations • 2 Oct 2020 • Mohammad Bahmani, Michael Lorke, Mahdi Faghihnasiri, Thomas Frauenheim
Potential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation.
Computational Physics Materials Science
1 code implementation • 7 May 2020 • Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi, Meisam Farzalipour Tabriz, Thomas Frauenheim, Angel Rubio, Dario Rocca, Peter Deák
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires.
Materials Science
no code implementations • 19 Jul 2019 • Michael Lorke, Peter Deák, Thomas Frauenheim
The performance of density functional theory depends largely on the approximation applied for the exchange functional.
Materials Science Computational Physics
