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19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2020 · cond-mat.mtrl-sciShow all

22 papers · 2 filters

cond-mat.mtrl-sci2020★ 2 cited

Time-Resolved XUV absorption spectroscopy and magnetic circular dichroism at the Ni -edges

Marcel Hennes, Benedikt Rösner, Valentin Chardonnet +21

Ultrashort optical pulses can trigger a variety of non-equilibrium processes in magnetic thin films affecting electrons and spins on femtosecond timescales. In order to probe the c…

cond-mat.mtrl-sci2020★ 9 cited

Dispersing and semi-flat bands in the wide band gap two-dimensional semiconductor bilayer silicon oxide

G. Kremer, J. C. Alvarez-Quiceno, T. Pierron +11

Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, o…

cond-mat.mtrl-sci2020★ 26 cited

Exploring the transfer of plasticity across Laves phase interfaces in a dual phase magnesium alloy

Julien Guénolé, Muhammad Zubair, Swagata Roy +4

The mechanical behaviour of Mg-Al alloys can be largely improved by the formation of an intermetallic Laves phase skeleton, in particular the creep strength. Recent nanomechanical…

cond-mat.mtrl-sci2020★ 5 cited

Transversal growth microstructures of quasicrystalline Ti-Zr-Ni films

Valerie Brien, A. Dauscher, P. Weisbecker +2

Pulsed laser deposition from a Nd:YAG laser was employed in production of hundreds of nanometer thick quasicrystalline Ti-Zr-Ni films on glass substrate. The influence of depositio…

cond-mat.mtrl-sci2020★ 1 cited

Optical reflectivity as a simple diagnostic method for testing structural quality of icosahedral quasicrystals

Valerie Brien, Anne Dauscher, F. Machizaud

Optical reflectivity as a simple diagnostic method for testing structural quality of icosahedral quasicrystals 2 The optical reflectivity of Al-based and Ti-based quasicrystalline…

cond-mat.mtrl-sci2020

Optical characterization of nanocrystallized AlN:Er films prepared by magnetron sputtering

Valerie Brien, Manuel Dossot, Hervé Rinnert +3

In the prospect of understanding the photoluminescence mechanisms of AlN films doped with erbium and targeting photonic applications we have synthesized non doped and Er-doped AlN…

cond-mat.mtrl-sci2020★ 5 cited

Effect of tensile stresses on bainitic isothermal transformation

T. Su, M. Veaux, E. Aeby-Gautier +3

The effects of tensile stresses on isothermal bainitic transformation were studied in the case of a 35MV7 steel. The modification of transformation kinetics and the presence of tra…

cond-mat.mtrl-sci2020★ 15 cited

Growth of a textured quasicrystalline phase in Ti-Ni-Zr films prepared by pulsed laser deposition

Valerie Brien, A. Dauscher, P. Weisbecker +1

The preparation in thin film form of the known icosahedral phase in Ti-Ni-Zr bulk alloys has been investigated as a function of substrate temperature. Films were deposited by Pulse…

cond-mat.mtrl-sci2020★ 37 cited

Commensurability between element symmetry and the number of skyrmions governing skyrmion diffusion in confined geometries

Chengkun Song, Nico Kerber, Jan Rothörl +10

Magnetic skyrmions are topological magnetic structures, which exhibit quasi-particle properties and can show enhanced stability against perturbation from thermal noise. Recently, t…

cond-mat.mtrl-sci2020

Engineering the magnetic and magnetocaloric properties of PrVO3 epitaxial oxide thin films by strain effects

H. Bouhani, A. Endichi, D. Kumar +10

Combining multiple degrees of freedom in strongly-correlated materials such as transition-metal oxides would lead to fascinating magnetic and magnetocaloric features. Herein, the s…

cond-mat.mtrl-sci2020★ 1 cited

Phonon-based partition of (ZnSe-like) semiconductor mixed crystals on approach to their pressure-induced structural transition

M. B. Shoker, O. Pagès, V. J. B. Torres +10

The generic 1-bond:2-mode percolation type Raman signal inherent to the short bond of common (A,B)C semiconductor mixed crystals with zincblende (cubic) structure is exploited as a…

cond-mat.mtrl-sci2020★ 57 cited

Determination of the spin Hall angle, spin mixing conductance and spin diffusion length in Ir/CoFeB for spin-orbitronic devices

T. Fache, J. C. Rojas-Sánchez, L. Badie +2

Iridium is a very promising material for spintronic applications due to its interesting magnetic properties such as large RKKY exchange coupling as well as its large spin-orbit cou…

cond-mat.mtrl-sci2020★ 9 cited

Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch

Chunhao Guo, Junqing Xu, Dario Rocca +1

Two-dimensional (2D) materials are outstanding platforms for exotic physics and emerging applications by forming interfaces. In order to efficiently take into account the substrate…

cond-mat.mtrl-sci2020★ 10 cited

Tailoring femtosecond hot-electron pulses for ultrafast spin manipulation

Nicolas Bergeard, Michel Hehn, Karel Carva +3

We have measured the hot-electron induced demagnetization of a [Co/Pt]2 multilayer in M(x nm)/Cu(100 nm)/[Co(0.6 nm)/Pt(1.1 nm)]2 samples depending on the nature of the capping lay…

cond-mat.mtrl-sci2020★ 49 cited

Strain-engineering the topological type-II Dirac semimetal NiTe

Pedro P. Ferreira, Antonio L. R. Manesco, Thiago T. Dorini +4

In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe using density functional theory (…

cond-mat.mtrl-sci2020★ 2 cited

Exploring charge density distribution and electronic properties of hybrid organic-germanium layers

Flavio Bento de Oliveira, Erika Nascimento Lima, Andreia Luisa da Rosa +2

Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculat…

cond-mat.mtrl-sci2020★ 40 cited

Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds

Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7

Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…

cond-mat.mtrl-sci2020★ 4 cited

T2 phase site occupancies in the Cr--Si--B system: a combined synchroton-XRD/first-principles study

Thiago T. Dorini, Bruno X. de Freitas, Pedro P. Ferreira +6

Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope…

cond-mat.mtrl-sci2020★ 85 cited

Self-consistent potential correction for charged periodic systems

Mauricio Chagas da Silva, Michael Lorke, Bálint Aradi +5

Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When…

cond-mat.mtrl-sci2020★ 8 cited

Temperature dependence of transport mechanisms in organic multiferroic tunnel junctions

Can Xiao, Huawei Sun, Luming Cheng +14

Organic multiferroic tunnel junctions (OMFTJs) with multi-resistance states have been proposed and drawn intensive interests due to their potential applications, for examples of me…

cond-mat.mtrl-sci2020★ 55 cited

Faster chiral versus collinear magnetic order recovery after optical excitation revealed by femtosecond XUV scattering

Nico Kerber, Dmitriy Ksenzov, Frank Freimuth +11

While chiral spin structures stabilized by Dzyaloshinskii-Moriya interaction (DMI) are candidates as novel information carriers, their dynamics on the fs-ps timescale is little kno…

cond-mat.mtrl-sci2020★ 1 cited

Thermal transport across nanometre gaps: phonon transmission vs air conduction

A. Alkurdi, C. Adessi, F. Tabatabaei +3

Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and the…