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20022026
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2019 · cond-mat.mtrl-sciShow all

11 papers · 2 filters

cond-mat.mtrl-sci2019★ 7 cited

Ab initio investigation of the AlN:Er system

Th. Pavloudis, Valérie Brien, Joseph Kioseoglou

In the present study an ab initio investigation on the AlN:Er system for concentrations of Er ranging from 0.78 to 12.5 % is presented. The crystallographic localisation of the rar…

cond-mat.mtrl-sci2019★ 10 cited

Erbium location into AlN films as probed by spatial resolution experimental techniques

Valerie Brien, Pascal Boulet

This paper presents a thorough experimental investigation of erbium-doped aluminium nitride thin films prepared by R.F. magnetronsputtering, coupling Scanning Transmission Electron…

cond-mat.mtrl-sci2019★ 19 cited

Features of photothermal transformation in porous silicon based multilayered structures

K. Dubyk, L. Chepela, P. Lishchuk +3

This paper is devoted to the study of photothermal transformations in multilayered structures. As a modelled sample, porous silicon with a periodic distribution of the porosity was…

cond-mat.mtrl-sci2019

Ultra-low magnetic damping in Co 2 Mn-based Heusler compounds: promising materials for spintronic

C Guillemard, S. Petit-Watelot, L. Pasquier +8

The prediction of ultra-low magnetic damping in Co 2 MnZ Heusler half-metal thin-film magnets is explored in this study and the damping response is shown to be linked to the underl…

cond-mat.mtrl-sci2019★ 18 cited

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

Dario Rocca, Anant Dixit, Michael Badawi +3

We introduce the "selPT" perturbative approach, based on ab initio molecular dynamics (AIMD), for computing accurate finite-temperature properties by efficiently using correlated w…

cond-mat.mtrl-sci2019★ 8 cited

Osmium-Nitrosyl Oxalato-Bridged Lanthanide-Centered Pentanuclear Complexes - Synthesis, Crystal Structures and Magnetic Properties

Anatolie Gavriluta, Nicolas Claiser, Paul-Steffen Kuhn +6

A series of pentanuclear heterometallic coordination compounds of the general formula (Bu 4 N) 5 [Ln{Os(NO)(-ox)-Cl 3 } 4 (H 2 O) n ] [Ln = Y (for 2) and Dy (for 3) when n = 0;…