26 citations · 72 across the 8 of their papers we have counts for
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An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Force-Matching Based Polarizable and Non-Polarizable Force Fields for Perovskite and Non-Perovskite Phases of CsPbI
C. Vona, M. Dankl, A. Boziki +2
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $…
Critical assessment of calculations for 2D materials: the example of monolayer MoS
Ronaldo Rodrigues Pela, Cecilia Vona, Sven Lubeck +3
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For exam…
Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Cecilia Vona, Sven Lubeck, Hannah Kleine +2
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, w…
Similarity of materials and data-quality assessment by fingerprinting
Martin Kuban, Šimon Gabaj, Wahib Aggoune +3
Identifying similar materials, i.e., those sharing a certain property or feature, requires interoperable data of high quality. It also requires means to measure similarity. We demo…
Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
Fabio Caruso, Maximilian Schebek, Yiming Pan +2
By enabling control of valley degrees of freedom in transition-metal dichalcogenides, valley-selective circular dichroism has become a key concept in valleytronics. In this manuscr…
Electronic structure of (organic-)inorganic metal halide perovskites: the dilemma of choosing the right functional
Cecilia Vona, Dmitrii Nabok, Claudia Draxl
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction…
Fingerprints of optical absorption in the perovskite LaInO: Insight from many-body theory and experiment
Wahib Aggoune, Klaus Irmscher, Dmitrii Nabok +5
We provide a combined theoretical and experimental study of the electronic structure and the optical absorption edge of the orthorhombic perovskite LaInO. Employing density-f…