7.7k citations · 10.6k across the 17 of their papers we have counts for
11 papers · 1 filter
Unraveling the electronic structure and the oxygen -edge x-ray absorption near-edge structure spectrum of DyFeO
G. Gebreyesus, Eric Macke, Pietro Delugas +5
Rare-earth orthoferrites such as DyFeO exhibit a rich interplay between localized rare-earth and transition-metal moments, giving rise to complex magnetic phases and magnetoele…
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI two-dimensional magnets
Pietro Delugas, Oscar Baseggio, Iurii Timrov +2
Recent neutron-diffraction experiments in honeycomb CrI quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence o…
Meta-screening and permanence of polar distortion in metallized ferroelectrics
Hong Jian Zhao, Alessio Filippetti, Carlos Escorihuela-Sayalero +5
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…