252 citations · 539 across the 25 of their papers we have counts for
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Gauge Invariance of the Thermal Conductivity in the Quantum Regime
Axel Hübner, Santiago Rigamonti, Claudia Draxl
The widely used linear-response (LR) theory of thermal conduction in the quantum regime rests on the yet unproven assumption, that the thermal conductivity is invariant with respec…
FAIR data enabling new horizons for materials research
Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…
Influence of spin-orbit coupling on chemical bonding
Andris Gulans, Claudia Draxl
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highl…
How ferroelectric BaTiO can tune a two-dimensional electron gas at the interface of LaInO3 and BaSnO: a first-principles study
Le Fang, Wahib Aggoune, Wei Ren +1
The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future…
Two-dimensional electron gas at LaInO/BaSnO interfaces controlled by a ferroelectric layer
Le Fang, Wahib Aggoune, Wei Ren +1
With the example of LaInO/BaSnO, we demonstrate how both density and distribution of a two-dimensional electron gas (2DEG) formed at the interface between these perovskit…
Density-of-states similarity descriptor for unsupervised learning from materials data
Martin Kuban, Santiago Rigamonti, Markus Scheidgen +1
We develop a materials descriptor based on the electronic density of states and investigate the similarity of materials based on it. As an application example, we study the Computa…