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19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2022 · cond-mat.mtrl-sciShow all

10 papers · 2 filters

cond-mat.mtrl-sci2022★ 8 cited

Spin-to-charge conversion by spin pumping in sputtered polycrystalline BiSe

Isabel C Arango, Alberto Anadón, Silvestre Novoa +9

Topological materials are of high interest due to the promise to obtain low power and fast memory devices based on efficient spin-orbit torque switching or spin-orbit magnetic stat…

cond-mat.mtrl-sci2022★ 5 cited

Magnetic, structural and magnetocaloric properties of YGdFeH hydrides

V. Paul-Boncour, K. Provost, T. Mazet +3

At 300 K, YGdFeH hydrides crystallize sequentially with increasing H concentration in various structures related to a lowering of the cubic MgCu t…

cond-mat.mtrl-sci2022★ 8 cited

Thermal spin current generation in the multifunctional ferrimagnet GaFeO

Alberto Anadón, Elodie Martin, Suvidyakumar Homkar +16

In recent years, multifunctional materials have attracted increasing interest for magnetic memories and energy harvesting applications. Magnetic insulating materials are of special…

cond-mat.mtrl-sci2022★ 44 cited

Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method

Manuel Engel, Henrique Miranda, Laurent Chaput +4

We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, m…

cond-mat.mtrl-sci2022★ 42 cited

Conditions for the formation of pure birnessite during the oxidation of Mn(II) cations in aqueous alkaline medium

Hella Boumaiza, Romain Coustel, Ghouti Medjahdi +2

Birnessite was synthetized through redox reaction by mixing MnO4-, Mn2+ and OH- solutions. The Mn(VII): Mn(II) ratio of 0.33 was chosen and three methods were used consisting in a…

cond-mat.mtrl-sci2022★ 5 cited

Laser induced ultrafast Gd 4f spin dynamics in Co100-xGdx alloys by means of time-resolved XMCD

T. Ferté, M. Beens, G. Malinowski +8

We have studied the laser induced ultrafast quenching of Gd 4f magnetic order in ferrimagnetic Co100-xGdx alloys to highlight the role of the inter-atomic exchange coupling. We hav…

cond-mat.mtrl-sci2022★ 18 cited

The Origin of Deformation Induced Topological Anisotropy in Silica Glass

Sudheer Ganisetti, Achraf Atila, Julien Guénolé +4

Oxide glasses with a network structure are omnipresent in daily life. Often, they are regarded as isotropic materials; however, structural anisotropy can be induced through process…

cond-mat.mtrl-sci2022★ 19 cited

Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases

Zhuocheng Xie, Dimitri Chauraud, Achraf Atila +3

In Laves phases, synchroshear is the dominant basal slip mechanism. It is accomplished by the glide of synchro-Shockley dislocations. However, the atomic-scale mechanisms of motion…

cond-mat.mtrl-sci2022★ 14 cited

Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric -GeTe(111)

Geoffroy Kremer, Julian Maklar, Laurent Nicolaï +11

Rashba materials have appeared as an ideal playground for spin-to-charge conversion in prototype spintronics devices. Among them, -GeTe(111) is a non-centrosymmetric ferroelectr…

cond-mat.mtrl-sci2022★ 66 cited

Skyrmion pinning energetics in thin film systems

Raphael Gruber, Jakub Zázvorka, Maarten A. Brems +7

A key issue for skyrmion dynamics and devices are pinning effects present in real systems. While posing a challenge for the realization of conventional skyrmionics devices, exploit…