21.7k citations
- Centre National de la Recherche ScientifiqueFR1.6k papers
- European Organization for Nuclear ResearchCH1.5k papers
- Université Libre de BruxellesBE1.5k papers
- Vrije Universiteit BrusselBE1.4k papers
- RWTH Aachen UniversityDE1.4k papers
- Massachusetts Institute of TechnologyUS1.4k papers
- University of AntwerpBE1.4k papers
- Universität HamburgDE1.4k papers
- Rutherford Appleton LaboratoryGB1.4k papers
- Deutsches Elektronen-Synchrotron DESYDE1.4k papers
- University of WarsawPL1.4k papers
- Université de StrasbourgFR1.4k papers
13 papers · 2 filters
Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
Xavier Gonze, Christian Tantardini, Antoine Levitt
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the l…
Predicting cement microstructure and mechanical properties in hydrating cement paste with a Phase-Field model
Alexandre Sac-Morane, Katerina Ioannidou, Manolis Veveakis +1
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer…
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
Ao Wang, Junwen Yin, Félix Antoine Goudreault +3
Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the…
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber +3
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most…
Electron-phonon coupling in magnetic materials using the local spin density approximation
Á. A. Carrasco Álvarez, M. Giantomassi, J. Lihm +4
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, whil…