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- University of ViennaAT105 papers
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- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR51 papers
- Vienna Center for Quantum Science and TechnologyAT45 papers
- European Organization for Nuclear ResearchCH40 papers
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8 papers · 2 filters
Lattice thermal conductivity of TiZrHfNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes
Simen N. H. Eliassen, Ankita Katre, Georg K. H. Madsen +3
In spite of their relatively high lattice thermal conductivity , the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies hav…
A scalable architecture for quantum computation with molecular nanomagnets
M. D. Jenkins, D. Zueco, O. Roubeau +3
A proposal for a magnetic quantum processor that consists of individual molecular spins coupled to superconducting coplanar resonators and transmission lines is carefully examined.…
Local environment effects in the magnetic properties and electronic structure of disordered FePt
Saleem Ayaz Khan, Jan Minár, Hubert Ebert +2
Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potent…
Mapping atomic orbitals with the transmission electron microscope: Images of defective graphene predicted from first-principles theory
Lorenzo Pardini, Stefan Löffler, Giulio Biddau +4
Transmission electron microscopy has been a promising candidate for mapping atomic orbitals for a long time. Here, we explore its capabilities by a first principles approach. For t…
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
G. A. de Wijs, R. Laskowski, P. Blaha +3
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augme…
Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films
Michael Wolloch, Markus E. Gruner, Werner Keune +20
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theo…