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19972026
most citedThe SIESTA method for ab initio order-N materials simulation

12k citations

Showing 2012Show all

12 papers · 1 filter

cond-mat.mtrl-sci2012★ 8 cited

Temperature-dependent classical phonons from efficient non-dynamical simulations

Mathias P. Ljungberg, Jorge Íñiguez

We present a rigorous and efficient approach to the calculation of classical lattice-dynamical quantities from simulations that do not require an explicit solution of the time evol…

cond-mat.mtrl-sci2012★ 83 cited

Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO

Oswaldo Diéguez, Pablo Aguado-Puente, Javier Junquera +1

We present a first-principles study of ferroelectric domain walls (FE-DWs) in multiferroic BiFeO (BFO), a material in which the FE order parameter coexists with anti-ferrodisto…

cond-mat.mtrl-sci2012★ 174 cited

High mobility conduction at (110) and (111) LaAlO3/SrTiO3 interfaces

Gervasi Herranz, Florencio Sánchez, Nico Dix +2

In recent years, striking discoveries have revealed that two-dimensional electron liquids (2DEL) confined at the interface between oxide band-insulators can be engineered to displa…

cond-mat.mes-hall2012★ 32 cited

One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators

N. C. Bristowe, Massimiliano Stengel, P. B. Littlewood +2

We study zigzag interfaces between insulating compounds that are isostructural to graphene, specifically II-VI, III-V and IV-IV two-dimensional (2D) honeycomb insulators. We show t…

cond-mat.mtrl-sci2012★ 76 cited

Epitaxy-distorted spin-orbit Mott insulator in Sr2IrO4 thin films

C. Rayan Serrao, Jian Liu, J. T. Heron +14

High quality epitaxial thin films of Jeff=1/2 Mott insulator Sr2IrO4 with increasing in-plane tensile strain have been grown on top of SrTiO3(001) substrates. Increasing the in-pla…

cond-mat.mtrl-sci2012

Ferroelectricity in ultrathin film capacitors

Céline Lichtensteiger, Pavlo Zubko, Massimiliano Stengel +4

Going down to the limit of ultrathin films holds promise for a new generation of devices such as ferroelectric tunnel junctions or resistive memories. However, these length scales…