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20022025
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2019 · cond-mat.mtrl-sciShow all

13 papers · 2 filters

cond-mat.mtrl-sci2019

First-principles approach to electric polarization and dielectric constant calculations using generalized Wannier functions

Pawel Lenarczyk, Mathieu Luisier

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with…

cond-mat.mtrl-sci201927 cited

Magnetic exchange interactions in SrMnO

Xiangzhou Zhu, Alexander Edström, Claude Ederer

We calculate Heisenberg-type magnetic exchange interactions for SrMnO under isotropic volume expansion using an approach that is based on total energy variations due to infinit…

cond-mat.mtrl-sci2019

k-Resolved electronic structure of buried heterostructure and impurity systems by soft-X-ray ARPES

V. N. Strocov, L. L. Lev, M. Kobayashi +7

Angle-resolved photoelectron spectroscopy (ARPES) is the main experimental tool to explore electronic structure of solids resolved in the electron momentum k . Soft-X-ray ARPES (SX…

cond-mat.mtrl-sci201931 cited

Interface Effects on the Ionic Conductivity of Doped Ceria / Yttria-stabilized Zirconia Heterostructures

Daniele Pergolesi, Elisa Gilardi, Emiliana Fabbri +5

Multilayered heterostructures of Ce0.85Sm0.15O2-delta and Y0.16Zr0.92O2-delta of a high crystallographic quality were fabricated on (001) - oriented MgO single crystal substrates.…

cond-mat.mtrl-sci201922 cited

Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films

Aline Fluri, Maths Karlsson, Marco Bettinelli +3

Solid oxide oxygen ion and proton conductors are a highly important class of materials for renewable energy conversion devices like solid oxide fuel cells. Ba2In2O5 (BIO) exhibits…

cond-mat.mtrl-sci2019143 cited

Magnetoelectrically driven catalytic degradation of organics

Fajer Mushtaq, Xiang-Zhong Chen, Harun Torlakcik +8

Here, we report the catalytic degradation of organic compounds by exploiting the magnetoelectric (ME) nature of cobalt ferrite-bismuth ferrite (CFO-BFO) core-shell nanoparticles. T…