646 citations · 848 across the 9 of their papers we have counts for
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Simulating the influence of stoichiometry on the spectral emissivity of MoSi thin films
Zahra Golsanamlou, Arseniy Baskakov, Robbert van de Kruijs +4
In this work, we simulate the spectral emissivity of various stoichiometric crystal phases of MoSi compounds using density functional perturbation theory. The dielectric fu…
Smooth Overlap of Spin Orientations: Machine Learning Exchange Fields for Ab-initio Spin Dynamics
Yuqiang Gao, Menno Bokdam, Paul J. Kelly
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface…
Phase transitions of LaMnO and SrRuO from DFT + U based machine learning force fields simulations
Thies Jansen, Geert Brocks, Menno Bokdam
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investiga…
Dynamic Distortions of Quasi-2D Ruddlesden-Popper Perovskites at Elevated Temperatures: Influence on Thermal and Electronic Properties
Raisa-Ioana Biega, Menno Bokdam, Kai Herrmann +5
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the org…
Exploring librational pathways with on-the-fly machine-learning force fields: Methylammonium molecules in MAPbX (X=I, Br, Cl) perovskites
Menno Bokdam, Jonathan Lahnsteiner, D. D. Sarma
Two seemingly similar crystal structures of the low-temperature (~100 K) MAPbX (X=I,Br,Cl) perovskites, but with different relative Methylammonium (MA) ordering, have appeared…
Optical and excitonic properties of transition metal oxide perovskites by the Bethe-Salpeter equation
Lorenzo Varrassi, Peitao Liu, Zeynep Ergönenc Yavas +3
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of four…