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19922026
most citedThe SIESTA method for ab initio order-N materials simulation

12k citations

Showing 2018 · cond-mat.mtrl-sciShow all

7 papers · 2 filters

cond-mat.mtrl-sci2018★ 13 cited

Probing Quantum Confinement and Electronic Structure at Polar Oxide Interfaces

Danfeng Li, Sébastien Lemal, Stefano Gariglio +5

Polar discontinuities occurring at interfaces between two different materials constitute both a challenge and an opportunity in the study and application of a variety of devices. I…

cond-mat.mtrl-sci2018★ 11 cited

Atomic Scale Measurement of Polar Entropy

Debangshu Mukherjee, Sergei Prokhorenko, Leixin Miao +4

Entropy is a fundamental thermodynamic quantity that is a measure of the accessible microstates available to a system, with the stability of a system determined by the magnitude of…

cond-mat.mtrl-sci2018★ 36 cited

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Nicholas A. Pike, Antoine Dewandre, Benoit Van Troeye +2

Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications.…

cond-mat.mtrl-sci2018★ 29 cited

Direct magnetization-polarization coupling in BaCuF fluoride

A. C. Garcia-Castro, W. Ibarra-Hernandez, Eric Bousquet +1

Despite oxides and some fluorides perovskites have emerged as prototypes of multiferroic and magnetoelectric materials, they have not impacted real devices. Unfortunately, their wo…

cond-mat.mtrl-sci2018★ 15 cited

Giant photoinduced lattice distortion in oxygen-vacancy ordered SrCoO2.5 thin films

Bingbing Zhang, Xu He, Jiali Zhao +8

Despite of the tremendous efforts spent on the oxygen vacancy migration in determining the property optimization of oxygen-vacancy enrichment transition metal oxides, few has focus…

cond-mat.mtrl-sci2018★ 32 cited

Giant electrocaloric response in the prototypical Pb(Mg,Nb)O relaxor ferroelectric from atomistic simulations

Zhijun Jiang, Y. Nahas, S. Prokhorenko +4

An atomistic effective Hamiltonian is used to investigate electrocaloric (EC) effects of Pb(MgNb)O (PMN) relaxor ferroelectrics in its ergodic regime, and sub…