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20022023
most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2014 · cond-mat.mtrl-sciShow all

6 papers · 2 filters

cond-mat.mtrl-sci20143 cited

Powder Diffraction Data and Mesomorphic Properties for 4-Butyloxyphenyl 4'-Decyloxybenzoate

M. Cvetinov, M. Stojanović, D. Obadović +4

Unit cell parameters obtained from X-ray powder diffraction data are presented for the crystalline phase of a liquid crystal 4-butyloxyphenyl 4'-decyloxybenzoate: a = 23.098 (4) Å,…

cond-mat.mtrl-sci201413 cited

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

A. Szállás, K. Szász, X. T. Trinh +3

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, format…

cond-mat.mtrl-sci20142 cited

Breakdown of diameter selectivity in a reductive hydrogenation reaction of single-walled carbon nanotubes

Katalin Nemeth, Emma Jakab, Ferenc Borondics +7

Reductive hydrogenation was applied to two types of single-walled carbon nanotubes with different diameter range. Alkali metal intercalation, followed by reaction with methanol, le…

cond-mat.mtrl-sci201420 cited

Quantum-confined single photon emission at room temperature from Silicon carbide tetrapods

Stefania Castelletto, Zoltán Bodrog, Andrew P. Magyar +3

Controlled engineering of isolated solid state quantum systems is one of the most prominent goals in modern nanotechnology. In this letter we demonstrate a previously unknown quant…

cond-mat.mtrl-sci201412 cited

Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys

Xiaoqing Li, Stephan Schönecker, Jijun Zhao +2

Within the same failure mode, iron has the lowest ideal tensile strength among the transition metals crystallizing in the body-centered cubic structure. Here, we demonstrate that t…

cond-mat.mtrl-sci201421 cited

Free energy of the bcc-liquid interface and the Wulff shape as predicted by the Phase-Field Crystal model

Frigyes Podmaniczky, Gyula I. Tóth, Tamás Pusztai +1

The Euler-Lagrange equation of the phase-field crystal (PFC) model has been solved under appropriate boundary conditions to obtain the equilibrium free energy of the body centered…