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19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2023 · cond-mat.mtrl-sciShow all

15 papers · 2 filters

cond-mat.mtrl-sci2023★ 3 cited

Room temperature cathodoluminescence quenching of Er3+ in AlNOEr

Valerie Brien, P. R. Edwards, Pascal Boulet +1

This paper reports a cathodoluminescence (CL) spectroscopic study of nanogranular AlNOErx samples with erbiumcontent, x, in the range 0.5--3.6 at%. A wide range of erbium concentra…

cond-mat.mtrl-sci2023★ 7 cited

Influence of interlayer exchange coupling on ultrafast laser-induced magnetization reversal in ferromagnetic spin valves

Junta Igarashi, Yann Le Guen, Julius Hohlfeld +4

In this study, we explore the influence of interlayer exchange coupling on magnetization reversal triggered by femtosecond laser pulses in ferromagnetic spin valves. Our experiment…

cond-mat.mtrl-sci2023★ 10 cited

Controlling effective field contributions to laser-induced magnetization precession by heterostructure design

Jasmin Jarecki, Maximilian Mattern, Fried-Conrad Weber +6

Nanoscale heterostructure design can control laser-induced heat dissipation and strain propagation as well as their efficiency for driving magnetization precession. We use insulati…

cond-mat.mtrl-sci2023★ 6 cited

Scaling and complexity of stress fluctuations associated with smooth and jerky flow in a FeCoNiTiAl high-entropy alloy

Mikhail Lebyodkin, Jamieson Brechtl, Tatiana Lebedkina +3

Recent observations of jerky flow in high-entropy alloys (HEA) revealed a high role of self-organization of dislocations in their plasticity. The present work reports first results…

cond-mat.mtrl-sci2023★ 15 cited

In-depth investigations of size and occupancies in cobalt ferrite nanoparticles by joint Rietveld refinements of X-ray and neutron powder diffraction data

K. Henry, J. V. Ahlburg, H. L. Andersen +4

Powder X-ray diffraction (PXRD) and neutron powder diffraction (NPD) have been used to investigate the crystal structure of CoFe2O4 nanoparticles prepared via different hydrotherma…

cond-mat.mtrl-sci2023★ 20 cited

Quantifying Li-content for compositional tailoring of lithium ferrite ceramics

C. Granados-Miralles, A. Serrano, P. Prieto +6

Owing to their multiple applications, lithium ferrites are relevant materials for several emerging technologies. For instance, LiFeO2 has been spotted as an alternative cathode mat…

cond-mat.mtrl-sci2023

Persistence of structural distortion and bulk band Rashba splitting in SnTe above its ferroelectric critical temperature

Frédéric Chassot, Aki Pulkkinen, Geoffroy Kremer +8

The ferroelectric semiconductor -SnTe has been regarded as a topological crystalline insulator and the dispersion of its surface states has been intensively measured with angle-…

cond-mat.mtrl-sci2023★ 12 cited

Heat-conserving three-temperature model for ultrafast demagnetization of 3d ferromagnets

M. Pankratova, I. P. Miranda, D. Thonig +6

We study the ultrafast magnetization dynamics of bcc Fe and fcc Co using the recently suggested heat-conserving three-temperature model (HC3TM), together with atomistic spin- and l…

cond-mat.mtrl-sci2023★ 21 cited

Quantum Confinement and Electronic Structure at the Surface of van der Waals Ferroelectric α-InSe

Geoffroy Kremer, Aymen Mahmoudi, Adel M'Foukh +11

Two-dimensional (2D) ferroelectric (FE) materials are promising compounds for next-generation nonvolatile memories, due to their low energy consumption and high endurance. Among th…

cond-mat.mtrl-sci2023★ 7 cited

Carrier-Density Control of the Quantum-Confined 1-TiSe Charge-Density-Wave

T. Jaouen, A. Pulkkinen, M. Rumo +9

Using angle-resolved photoemission spectroscopy, combined with first principle and coupled self-consistent Poisson-Schrödinger calculations, we demonstrate that potassium (K) atoms…

cond-mat.mtrl-sci2023★ 4 cited

Features of a nano-twist phase in the nanolayered Ti3AlC2 MAX phase

Julien Guénolé, Vincent Taupin, Maxime Vallet +2

Complex intermetallic materials known as MAX phases exhibit exceptional properties from both metals and ceramics, largely thanks to their nanolayered structure. With high-resolutio…

cond-mat.mtrl-sci2023★ 24 cited

Thermally activated nature of synchro-Shockley dislocations in Laves phases

Zhuocheng Xie, Dimitri Chauraud, Achraf Atila +3

Synchro-Shockley dislocations, as zonal dislocation, are the major carrier of plasticity in Laves phases at high temperatures. The motion of synchro-Shockley dislocations is compos…

cond-mat.mtrl-sci2023★ 1.3k cited

Implementation strategies in phonopy and phono3py

Atsushi Togo, Laurent Chaput, Terumasa Tadano +1

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the in…

cond-mat.mtrl-sci2023★ 142 cited

Impact of Severe Plastic Deformation on Kinetics and Thermodynamics of Hydrogen Storage in Magnesium and Its Alloys

Kaveh Edalati, Etsuo Akiba, Walter J. Botta +10

Magnesium and its alloys are the most investigated materials for solid-state hydrogen storage in the form of metal hydrides, but there are still unresolved problems with the kineti…

cond-mat.mtrl-sci2023★ 4 cited

First-principles study of hydrogen dynamics in monoclinic TiO

S. Vahid Hosseini, Andrei Postnikov, Mohammad Reza Mohammadizadeh

The existence of intrinsic vacancies in cubic (monoclinic) TiO suggests opportunity for hydrogen absorption, which was addressed in recent experiments. In the present work, based o…