Publicaciones en colaboración con investigadores/as de University of Liège (18)

2022

  1. Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces

    Physical Review B, Vol. 106, Núm. 9

2020

  1. First-principles characterization of single-electron polaron in WO3

    Physical Review Research, Vol. 2, Núm. 1

  2. The ABINITproject: Impact, environment and recent developments

    Computer Physics Communications, Vol. 248

2019

  1. Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications

    Inorganic Chemistry, Vol. 58, Núm. 22, pp. 14939-14980

2018

  1. The PSML format and library for norm-conserving pseudopotential data curation and interoperability

    Computer Physics Communications, Vol. 227, pp. 51-71

2016

  1. High Temperature Ferromagnetism in a GdAg2 Monolayer

    Nano Letters, Vol. 16, Núm. 7, pp. 4230-4235

  2. Recent developments in the ABINIT software package

    Computer Physics Communications, Vol. 205, pp. 106-131

2015

  1. Model of two-dimensional electron gas formation at ferroelectric interfaces

    Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 3

2014

  1. The origin of two-dimensional electron gases at oxide interfaces: Insights from theory

    Journal of Physics Condensed Matter, Vol. 26, Núm. 14

2013

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

    Physical Review B - Condensed Matter and Materials Physics, Vol. 88, Núm. 16

2012

  1. Ferroelectricity in Ultrathin-Film Capacitors

    Oxide Ultrathin Films (Wiley-VCH), pp. 265-230

2009

  1. ABINIT: First-principles approach to material and nanosystem properties

    Computer Physics Communications, Vol. 180, Núm. 12, pp. 2582-2615

2005

  1. A brief introduction to the ABINIT software package

    Zeitschrift fur Kristallographie, Vol. 220, Núm. 5-6, pp. 558-562

2003

  1. Structural properties of CuO4 and CuO5 clusters: A density functional study

    Journal of Chemical Physics, Vol. 119, Núm. 16, pp. 8305-8310

2002

  1. Systematic generation of finite-range atomic basis sets for linear-scaling calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 2051011-2051014

  2. Systematic generation of finite-range atomic basis sets for linear-scaling calculations

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 20, pp. 1-4

  3. The SIESTA method for ab initio order-N materials simulation

    Journal of Physics Condensed Matter, Vol. 14, Núm. 11, pp. 2745-2779

1994

  1. Can we describe dhe Spectral function of ceRh3 by a band picture?

    Physical Review Letters