3 papers
cond-mat.mtrl-sci2026
An exciting approach to theoretical spectroscopy
Martà 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…
cond-mat.mtrl-sci2024
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 $…
cond-mat.mtrl-sci2024
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…