output
19932026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2021 · cond-mat.mtrl-sciShow all

11 papers · 2 filters

cond-mat.mtrl-sci2021★ 4 cited

Spin current transport in hybrid Pt / multifunctional magnetoelectric Ga0.6Fe1.4O3 bilayers

Suvidyakumar Homkar, Elodie Martin, Benjamin Meunier +11

The low power manipulation of magnetization is currently a highly sought-after objective in spintronics. Non ferromagnetic large spin-orbit coupling heavy metal (NM) / ferromagnet…

cond-mat.mtrl-sci2021★ 1 cited

Deep Learning for automated phase segmentation in EBSD maps. A case study in Dual Phase steel microstructures

T Martinez Ostormujof, Rrp Purushottam Raj Purohit, S Breumier +3

Electron Backscattering Diffraction (EBSD) provides important information to discriminate phase transformation products in steels. This task is conventionally performed by an exper…

cond-mat.mtrl-sci2021★ 11 cited

Covalent Functionalization of HiPco Single-Walled Carbon Nanotubes: Differences in the Oxidizing Action of H2SO4 and HNO3 during a Soft Oxidation Process

Xavier Devaux, Brigitte Vigolo, Edward Mcrae +7

The results of a study on the evolution of HiPco single-walled carbon nanotubes during the oxidizing action of H2SO4 and HNO3 are presented. The process conditions used have been c…

cond-mat.mtrl-sci2021★ 5 cited

Dose-dependent isotherm of Kr adsorption on heterogeneous bundles of closed single-walled carbon nanotubes

Svetlana Yu Tsareva, Edward Mcrae, Fabrice Valsaque +1

We present 77 K isotherms of krypton adsorption on bundles of closed highly-pure HiPco single-walled carbon nanotubes (SWCNTs). Two volumetric adsorption protocols were used, one w…

cond-mat.mtrl-sci2021★ 3 cited

Spin dependent charge transfer in MoSe2/hBN/Ni hybrid structures

H. Tornatzky, C. Robert, P. Renucci +10

We present magneto-photoluminescence measurements in a hybrid 2D semiconductor/ferromagnetic structure consisting of MoSe2/hBN/Ni. When the Nickel layer is magnetized, we observe c…

cond-mat.mtrl-sci2021★ 9 cited

Interfacial strain defines the self-organization of epitaxial MoO2 flakes and porous films on sapphire: experiments and modelling

O. de Melo, V. Torres_Costa, Y. Gonzalez +8

The epitaxy of MoO2 on c_plane sapphire substrates is examined. A theoretical approach, based on density functional theory calculations of the strain energy, allowed to predict the…

cond-mat.mtrl-sci2021★ 17 cited

Laves phase crystal analysis (LaCA): Atomistic identification of lattice defects in C14 and C15 topologically close-packed phases

Zhuocheng Xie, Dimitri Chauraud, Erik Bitzek +2

The identification of defects in crystal structures is crucial for the analysis of atomistic simulations. Many methods to characterize defects that are based on the classification…

cond-mat.mtrl-sci2021★ 38 cited

Correlation versus randomization of jerky flow in an AlMgScZr alloy using acoustic emission

T. A. Lebedkina, D. A. Zhemchuzhnikova, M. A. Lebyodkin

Jerky flow in solids results from collective dynamics of dislocations which gives rise to serrated deformation curves and a complex evolution of the strain heterogeneity. A rich ex…

cond-mat.mtrl-sci2021★ 1 cited

Theoretical mapping of interaction between alkali metal atoms adsorbed on graphene-like BC3 monolayer

Kazem Zhour, Andrei Postnikov

First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different plac…

cond-mat.mtrl-sci2021

Differentiating Contributions of Electrons and Phonons to the Thermoreflectance Spectra of Gold

Kexin Liu, Xinping Shi, Frank Angeles +4

To better understand the many effects of temperature on the optical properties of metals, we experimentally and theoretically quantify the electron vs. phonon contributions to the…

cond-mat.mtrl-sci2021★ 11 cited

Dynamic symmetry breaking in chiral magnetic systems

Jeffrey A. Brock, Michael D. Kitcher, Pierre Vallobra +6

The Dzyaloshinskii-Moriya interaction (DMI) in magnetic systems stabilizes spin textures with preferred chirality, applicable to next-generation memory and computing architectures.…