Fritz Haber Institute of the Max Planck Society

output

19922026

most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2019 · cond-mat.mtrl-sciShow all

14 papers · 2 filters

cond-mat.mtrl-sci2019★ 119 cited

Theory of the special displacement method for electronic structure calculations at finite temperature

Marios Zacharias, Feliciano Giustino

Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed conside…

cond-mat.mtrl-sci2019★ 146 cited

Artifcial-intelligence-driven discovery of catalyst \textit{genes} with application to CO2 activation on semiconductor oxides

Aliaksei Mazheika, Yanggang Wang, Rosendo Valero +5

Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and diversity of structure-prop…

cond-mat.mtrl-sci2019★ 4 cited

Photoexcited organic molecules $e n r o u t e$ to highly efficient autoionization

Sesha Vempati, Lea Bogner, Clemens Richter +4

The conversion of optical and electrical energy in novel materials is key to modern optoelectronic and light-harvesting applications. Here, we investigate the equilibration dynamic…

cond-mat.mtrl-sci2019★ 6 cited

Interface-related magnetic and vibrational properties in Fe/MgO heterostructures from nuclear resonant spectroscopy and first-principles calculations

Benedikt Eggert, Markus E. Gruner, Katharina Ollefs +11

We combine $^{57}$ Fe Mössbauer spectroscopy and $^{57}$ Fe nuclear resonant inelastic x-ray scattering (NRIXS) in nanoscale polycrystalline [bcc- $^{57}$ Fe/MgO] multilayers with vari…

cond-mat.mtrl-sci2019★ 9 cited

Impact of electron solvation on ice structures at the molecular scale

Cord Bertram, Philipp Auburger, Michel Bockstedte +3

We determine the impact of electron solvation on D $_{2}$ O structures adsorbed on Cu(111) with low temperature scanning tunneling microscopy, two-photon photoemission, and ab initio t…

cond-mat.mtrl-sci2019★ 121 cited

Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr $_{3}$

M. Puppin, S. Polishchuk, N. Colonna +16

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of la…

cond-mat.mtrl-sci2019★ 25 cited

Determining Surface Phase Diagrams Including Anharmonic Effects

Yuanyuan Zhou, Matthias Scheffler, Luca M. Ghiringhelli

We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive…

cond-mat.mtrl-sci2019★ 26 cited

Influence of interface dipole layers on the performance of graphene field effect transistors

Naoka Nagamura, Hirokazu Fukidome, Kosuke Nagashio +8

The linear band dispersion of graphene's bands near the Fermi level gives rise to its unique electronic properties, such as a giant carrier mobility, and this has triggered extensi…

cond-mat.mtrl-sci2019★ 88 cited

Time- and momentum-resolved photoemission studies using time-of-flight momentum microscopy at a free-electron laser

Dmytro Kutnyakhov, Rui Patrick Xian, Maciej Dendzik +38

Time-resolved photoemission with ultrafast pump and probe pulses is an emerging technique with wide application potential. Real-time recording of non-equilibrium electronic process…

cond-mat.mtrl-sci2019★ 252 cited

Beyond scaling relations for the description of catalytic materials

Mie Andersen, Sergey V. Levchenko, Matthias Scheffler +1

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently dev…

cond-mat.mtrl-sci2019

Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations

Sergey V. Levchenko, Matthias Scheffler

We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electroni…

cond-mat.mtrl-sci2019★ 4 cited

Electronic structure and magnetic properties of the graphene/Ni3Mn/Ni(111) trilayer

Elena Voloshina, Qilin Guo, Beate Paulus +6

Experimental and theoretical studies of manganese deposition on graphene/Ni(111) shows that a thin ferromagnetic Ni3Mn layer, which is protected by the graphene overlayer, is forme…

cond-mat.mtrl-sci2019★ 14 cited

Low-temperature infrared dielectric function of hyperbolic $α$ -quartz

Christopher J. Winta, Martin Wolf, Alexander Paarmann

We report the infrared dielectric properties of $α$ -quartz in the temperature range from $1.5 K$ to $200 K$ . Using an infrared free-electron laser, far-infrared…