134 citations · 333 across the 6 of their papers we have counts for
6 papers
Real-space mapping of electronic orbitals
Stefan Löffler, Matthieu Bugnet, Nicolas Gauquelin +5
Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimen…
Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
Sumanta Bhandary, Elias Assmann, Markus Aichhorn +1
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maxi…
Importance of effective dimensionality in manganese pnictides
Manuel Zingl, Elias Assmann, Priyanka Seth +2
In this paper we investigate the two manganese pnictides BaMnAs and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculat…
Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
E. Assmann, P. Wissgott, J. Kuneš +3
We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity…
Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions
O. Rubel, A. Bokhanchuk, S. J. Ahmed +1
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to…
Oxide Heterostructures for Efficient Solar Cells
Elias Assmann, Peter Blaha, Robert Laskowski +3
We propose an unexplored class of absorbing materials for high-efficiency solar cells: heterostructures of transition-metal oxides. In particular, LaVO_3 grown on SrTiO_3 has a dir…