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20022024
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2016 · cond-mat.mtrl-sciShow all

9 papers · 2 filters

cond-mat.mtrl-sci201636 cited

Magnetic order in 4-layered Aurivillius Phases

Axiel Yaël Birenbaum, Andrea Scaramucci, Claude Ederer

We determine the viability of 4-layered Aurivillius phases to exhibit long-range magnetic order above room temperature. We use Monte Carlo simulations to calculate transition tempe…

cond-mat.mtrl-sci201651 cited

Scattering mechanisms of highest-mobility InAs/AlGaSb quantum wells

T. Tschirky, S. Mueller, Ch. A. Lehner +4

We study molecular beam epitaxially grown, undoped AlGaSb/InAs/AlSb quantum wells with different buffer and barrier designs and varying quantum well width. The highes…

cond-mat.mtrl-sci201654 cited

Surface theorem for the Chern-Simons axion coupling

Thomas Olsen, Maryam Taherinejad, David Vanderbilt +1

The Chern-Simons axion coupling of a bulk insulator is only defined modulo a quantum of e^2/h. The quantized part of the coupling is uniquely defined for a bounded insulating sampl…

cond-mat.mtrl-sci2016444 cited

Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials

Dominik Gresch, Gabriel Autès, Oleg V. Yazyev +4

The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently,…

cond-mat.mtrl-sci20169 cited

Tuning the caloric response of BaTiO by tensile epitaxial strain

Anna Grünebohm, Madhura Marathe, Claude Ederer

We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO by means of ab initio based molecular dynamics simulations. We show that tensile strai…

cond-mat.mtrl-sci201635 cited

Tuning the multiferroic mechanisms of TbMnO3 by epitaxial strain

Kenta Shimamoto, Saumya Mukherjee, Sebastian Manz +8

A current challenge in the field of magnetoelectric multiferroics is to identify systems that allow a controlled tuning of states displaying distinct magnetoelectric responses. Her…