121 citations · 514 across the 13 of their papers we have counts for
13 papers
Favorable band alignment for photocatalysis at the strontium germanate interface with silicon
Tomáš Rauch, Pavel Marton, Silvana Botti +1
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We pre…
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
DensityTool: A post-processing tool for space- and spin-resolved density of states from VASP
Lucas Lodeiro, Tomáš Rauch
The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties.…
Electronic Structure and Epitaxy of CdTe Shells on InSb Nanowires
Ghada Badawy, Bomin Zhang, Tomáš Rauch +10
Indium antimonide (InSb) nanowires are used as building blocks for quantum devices because of their unique properties, i.e., strong spin-orbit interaction and large Landé g-factor.…
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari +8
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential…
Mirror Chern numbers in the hybrid Wannier representation
Tomáš Rauch, Thomas Olsen, David Vanderbilt +1
The topology of electronic states in band insulators with mirror symmetry can be classified in two different ways. One is in terms of the mirror Chern number, an integer that count…
First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride
Cesar Jara, T. Rauch, Silvana Botti +5
A recent study associate carbon with single photon emitters (SPEs) in hexagonal boron nitride (h-BN). This observation, together with the high mobility of carbon in h-BN suggest th…
Gapless hinge states from adiabatic pumping of axion coupling
Thomas Olsen, Tomáš Rauch, David Vanderbilt +1
We demonstrate that chiral hinge modes naturally emerge in insulating crystals undergoing a slow cyclic evolution that changes the Chern-Simons axion angle by . This happen…
Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential
Tomáš Rauch, Miguel A. L. Marques, Silvana Botti
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications o…
Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials
Tomáš Rauch, Miguel A. L. Marques, Silvana Botti
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids…
Double Band Inversion in -Sn: Appearance of Topological Surface States and the Role of Orbital Composition
Victor A. Rogalev, Tomáš Rauch, Markus R. Scholz +9
The electronic structure of \graySn(001) thin films strained compressively in-plane was studied both experimentally and theoretically. A new topological surface state (TSS) located…
Impact of the Topological Surface State on the Thermoelectric Transport in SbTe Thin Films
Nicki F. Hinsche, Sebastian Zastrow, Johannes Gooth +7
Ab initio electronic structure calculations based on density functional theory and tight-binding methods for the thermoelectric properties of p-type SbTe films are presente…
Pressure-induced Topological Phase Transitions in Rock-salt Chalcogenides
P. Barone, T. Rauch, D. Di Sante +3
By means of a comprehensive theoretical investigation, we show that external pressure can induce topological phase transitions in IV-VI semiconducting chalcogenides with rock-salt…