49 citations · 49 across the 1 of their papers we have counts for
5 papers
Competition of defect ordering and site disproportionation in strained LaCoO on SrTiO(001)
Benjamin Geisler, Rossitza Pentcheva
The origin of the reconstruction observed in epitaxial LaCoO films on SrTiO is assessed by using first-principles calculations including a Coulomb repul…
Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO(001)
Benjamin Geisler, Rossitza Pentcheva
Motivated by recent reports of superconductivity in Sr-doped NdNiO films on SrTiO(001) [Nature (London) 572, 624 (2019)], we explore the role of the polar interface on the…
Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
Benjamin Geisler, Peter Kratzer
The adsorption of iron phthalocyanine (FePc) on the passivated H/Si(111) surface is explored from first principles. We find that the organic molecule is predominantly physisorbed w…
Inducing - and -type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
Benjamin Geisler, Rossitza Pentcheva
By combining first-principles simulations including an on-site Coulomb repulsion term and Boltzmann theory, we demonstrate how the interplay of quantum confinement and epitaxial st…
Design of - and -type oxide thermoelectrics in LaNiO/SrTiO superlattices exploiting interface polarity
Benjamin Geisler, Ariadna Blanca-Romero, Rossitza Pentcheva
We investigate the structural, electronic, transport, and thermoelectric properties of LaNiO/SrTiO superlattices containing either exclusively - or -type interfa…