arXiv subjects

Elias Assmann

Publications and source records attributed to Elias Assmann.

4 recordsLinked to original sources

arXiv2016

Importance of effective dimensionality in manganese pnictides

In this paper we investigate the two manganese pnictides BaMn$_2$As$_2$ and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculations. These systems have a nominally half-filled d shell, and as a consequence, electronic correlations are strong, placing these compounds at the verge of a metal-insulator transition. Although their crystal structure is composed of similar building blocks, our analysis shows that the two materials exhibit a very different effective dimensionality, LaMnAsO being a quasi-two-dimensional material in contrast to the much more three-dimensional BaMn$_2$As$_2$. We demonstrate that the experimentally observed differences in the Néel temperature, the band gap, and the optical properties of the manganese compounds under consideration can be traced back to exactly this effective dimensionality. Our calculations show excellent agreement with measured optical spectra.

cond-mat.str-el↗

arXiv2016

Real-space mapping of electronic orbitals

Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimentally, however, they remain mostly elusive. Here, we report the real-space mapping of selected transitions between p and d states on the Ångström scale in bulk rutile (TiO2) using electron energy-loss spectrometry (EELS), revealing information on individual bonds between atoms. On the one hand, this enables the experimental verification of theoretical predictions about electronic states. On the other hand, it paves the way for directly investigating electronic states under conditions that are at the limit of the current capabilities of numerical simulations such as, e.g., the electronic states at defects, interfaces, and quantum dots.

cond-mat.mtrl-sci↗

arXiv2016

Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order

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 maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.

cond-mat.str-el↗

arXiv2013

Oxide Heterostructures for Efficient Solar Cells

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 direct band gap ~1.1 eV in the optimal range as well as an internal potential gradient, which can greatly help to separate the photo-generated electron-hole pairs. Furthermore, oxide heterostructures afford the flexibility to combine LaVO_3 with other materials such as LaFeO_3 in order to achieve even higher efficiencies with band-gap graded solar cells. We use density-functional theory to demonstrate these features.

cond-mat.mtrl-sci↗