Javier Junquera's publication list

Updated January 2012

  1. Highly-confined spin-polarized two-dimensional electron gas in SrTiO3/SrRuO3 superlattices
    Marcos Verissimo-Alves, Pablo García-Fernández, Daniel I. Bilc, Philippe Ghosez, and Javier Junquera
    [ cond-mat/1201.3036]

  2. Mixed ferroelectric-antiferrodistortive-strain couplings in monodomain PbTiO3/SrTiO3 superlattices
    Pablo Aguado-Puente, Pablo García-Fernández, and Javier Junquera
    Physical Review Letters 107, 217601 (2011) [ cond-mat/1201.3036]

  3. Simulación computacional a Alta Presión (I)
    Pablo Aguado-Puente and Javier Junquera
    [ Local copy]

  4. Band alignment at metal/ferroelectric interfaces: insights and artifacts from first principles
    Massimiliano Stengel, Pablo Aguado-Puente, Nicola A. Spaldin, and Javier Junquera
    Physical Review B 83, 235112 (2011) [ cond-mat/1103.0504]

  5. Non linear optical properties of TeO2 crystalline phases from first principles
    Nabil Berkaïne, Emmanuelle Orhan, Olivier Masson, Philippe Thomas, and Javier Junquera
    Physical Review B 83, 245205 (2011) [ cond-mat/1012.5727]

  6. First-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices
    Eric Bousquet, Javier Junquera, and Philippe Ghosez
    Physical Review B 82, 045426 (2010) [ cond-mat/1004.4028]

  7. Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
    Richard Korytár, Miguel Pruneda, Javier Junquera, Pablo Ordejón, and Nicolás Lorente
    Journal of Physics: Condensed Matter 22, 385601 (2010) [ cond-mat/0910.1748]

  8. Vibronic origin of the low barrier Hydrogen bond in N2H7+
    Pablo García-Fernández, Laura García-Canales, Juan María García-Lastra, Javier Junquera, Miguel Moreno, and José Antonio Aramburu
    The Journal of Chemical Physics 129, 124313/1-13 (2008)

  9. First-principles study of ferroelectric oxide epitaxial thin films and superlattices: the role of the mechanical and electrical boundary conditions
    Philippe Ghosez and Javier Junquera
    Journal of Computational and Theoretical Nanoscience 5, 2071-2088 (2008) [ cond-mat/0711.4201]

  10. Ferromagneticlike closure domains in ferroelectric ultrathin films: first principles simulations.
    Pablo Aguado-Puente and Javier Junquera
    Physical Review Letters 100, 177601/1-4 (2008) [ cond-mat/0710.1515]

  11. The SIESTA method. Developments and applicability
    Emilio Artacho, Eduardo Anglada, Oswaldo Diéguez, Julian D. Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón, José M. Pruneda, Daniel Sánchez-Portal, and José M. Soler
    Journal of Physics: Condensed Matter 20, 064208/1-6 (2008)

  12. Nanoscale smoothing and the analysis of interfacial charge and dipolar densities
    Javier Junquera, Morrel H. Cohen, and Karin M. Rabe
    Journal of Physics: Condensed Matter 19, 213203/1-34 (2007) [ cond-mat/0701146]

  13. First-principles modeling of ferroelectric oxide nanostructures
    Philippe Ghosez and Javier Junquera
    Handbook of theoretical and computational nanotechnology , edited by Michael Reith and Wolfram Schommers, Volume 9, pages 623-728, ISBN 1-58883-051-9, (American Scientific Publishers, Stevenson Ranch, California, USA) [ cond-mat/0605299]

  14. Scaling of structure and electrical properties in ultrathin epitaxial ferroelectric heterostructures
    Valanoor Nagarajan, Javier Junquera, J. Q. He, C. L. Jia, R. Waser, K. Lee, Y. K. Kim, S. Baik, T. Zhao, R. Ramesh, Ph. Ghosez, and K. M. Rabe
    Journal of Applied Physics 100, 051609/1-10 (2006)

  15. Finite-size effects in BaTiO3 nanowires
    Grégory Geneste, Eric Bousquet, Javier Junquera, and Philippe Ghosez
    Applied Physics Letters 88, 112906/1-3 (2006) [ cond-mat/0503362]

  16. Ferroelectricity and tetragonality in ultrathin PbTiO3 films
    Celine Lichtensteiger, Jean-Marc Triscone, Javier Junquera, and Philippe Ghosez
    Physics Review Letters 94, 047603/1-4 (2005) [ cond-mat/0404228]

  17. Electronic structure calculations within localized orbitals: the SIESTA method
    Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Richard M. Martin, Pablo Ordejón, Daniel Sánchez-Portal, and José M. Soler
    Handbook of materials modeling, Volume 1. Electronic Scale, edited by S. Yip (Springer, 2005), Chapter 1.5, p. 1-15

  18. Ferroelectric stability of BaTiO3 in a crystalline oxide on semiconductor structure
    J. W. Reiner, F. J. Walker, R. A. McKee, C. A. Billman, J. Junquera, K. M. Rabe, and C. H. Ahn
    Physica Status Solidi (b) 241, 2287-2290 (2004)

  19. Efficient mixed-force first-principles molecular dynamics
    Eduardo Anglada, Javier Junquera, and José M. Soler
    Physical Review E 68, 055701(R)/1-4 (2003) [ cond-mat/0305704]

  20. First-principles calculation of the band offset at BaO/BaTiO3 and SrO/SrTiO3 interfaces
    Javier Junquera, Magali Zimmer, Pablo Ordejón, and Philippe Ghosez
    Physical Review B 67, 155327/1-12 (2003) [ cond-mat/0210666]

  21. Critical thickness for ferroelectricity in perovskite ultrathin films
    Javier Junquera and Philippe Ghosez
    Nature 422, 506-509 (2003)

  22. Molecular dynamics simulations of nanotube growth
    Eduardo Hernández, Pablo Ordejón, Enric Canadell, Javier Junquera, and José M. Soler
    Low dimensional systems: theory, preparation and some applications, NATO Science Series II, edited by L. M. Liz-Marzán and M. Giersig (Kluwer Academic, Dordrecht, 2003), Vol. 91, p. 45-56

  23. Ab initio study of Metal/Ferroelectric and Insulator/Ferroelectric heterostructures
    Magali Zimmer, Javier Junquera, and Philippe Ghosez
    Fundamental Physics of Ferroelectrics 2002, AIP Conference Proceedings 626, edited by R. E. Cohen (Melville, New York, 2002), Vol. 626, p. 232-241

  24. Ab initio calculations on the structural and electronic properties of BaO/BaTiO3 and SrO/SrTiO3 interfaces
    Javier Junquera and Pablo Ordejón
    Atomistic Aspects in Epitaxial Growth, NATO Science Series II, edited by M. Kotrla, N. I. Papanicolaou, D. D. Vvendensky, and L. T. While (Kluwer Academic, Dordrecht, 2002), Vol. 65, p. 561-571

  25. Systematic generation of finite-range atomic basis sets for linear-scaling calculations
    Eduardo Anglada, José M. Soler, Javier Junquera, and Emilio Artacho
    Physical Review B 65, 205101/1-4 (2002) [ cond-mat/0207548]

  26. The SIESTA method for ab initio order-N materials simulation
    José M. Soler, Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Pablo Ordejón, and Daniel Sánchez-Portal
    Journal of Physics: Condensed Matter 14, 2745-2779 (2002) [ cond-mat/0111138]

  27. Ab initio local vibrational modes of light impurities in silicon
    J. M. Pruneda, S. K. Estreicher J. Junquera, J. Ferrer, and P. Ordejón
    Physical Review B 65, 075210/1-8 (2002) [ cond-mat/0109306]

  28. The SIESTA method for linear scaling ab initio simulations
    José M. Soler, Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Daniel Sánchez-Portal, and Pablo Ordejón
    Scientific Highlight of the month, Psi-k newsletters 48, 134-168 (2001)

  29. Linear scaling DFT calculations with numerical atomic orbitals
    P. Ordejón, E. Artacho, R. Cachau, J. Gale, A. García, J. Junquera, J. Kohanoff, M. Machado, D. Sánchez-Portal, J. M. Soler, and R. Weht
    Materials Research Society Symposia Proceedings 677, AA9.6.1-12 (2001) , in Advances in Materials Theory and Modeling - Bridging Over Multiple-Length and Time Scales , edited by V. Bulatov, F. Cleri, L. Colombo, L. Lewis, and N. Mousseau (Materials Research Society, Warrendale, PA, 2001)

  30. Numerical atomic orbitals for linear-scaling calculations
    Javier Junquera, Óscar Paz, Daniel Sánchez-Portal, and Emilio Artacho
    Physical Review B 64, 235111/1-9 (2001) [ cond-mat/0104170]

  31. Vibrational properties of H-related defects in silicon
    J. M. Pruneda, J. Junquera, J. Ferrer, P. Ordejón, and S. K. Estreicher
    Physica B 308-310, 147-150 (2001)

  32. Zigzag equilibrium structure in monoatomic wires
    Daniel Sánchez-Portal, Emilio Artacho, Javier Junquera, Alberto García, and José M. Soler
    Surface Science 482-485, 1261-1265 (2001) [ cond-mat/0010501]

  33. Surface electronic structure of metastable FeSi(CsCl) (111)
    Javier Junquera, Ruben Weht, and P. Ordejón
    Surface Science 482-485, 625-631 (2001)

  34. Hybrid DNA-gold nanostructured materials: an ab initio approach
    I. L. Garzón, E. Artacho, M. R. Beltrán, A. García, J. Junquera, K. Michaelian, P. Ordejón, C. Rovira, D. Sánchez-Portal, and J. M. Soler
    Nanotechnology 12, 126-131 (2001)

  35. Do thiols merely passivate gold nanoclusters?
    I. L. Garzón, C. Rovira, K. Michaelian, M. R. Beltrán, P. Ordejón, J. Junquera, D. Sánchez-Portal, E. Artacho, and J. M. Soler
    Physical Review Letters 85, 5250-5251 (2000)

  36. Electron density in the peptide bonds of crambin
    M. V. Fernández-Serra, J. Junquera, C. Jelsch, C. Lecomte, and E. Artacho
    Solid State Communications 116, 395-400 (2000)

  37. Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems
    J. Izquierdo, A. Vega, L. C. Balbás, Daniel Sánchez-Portal, Javier Junquera, Emilio Artacho, José M. Soler, and Pablo Ordejón,
    Physical Review B 61, 13639-13646 (2000)

  38. Large scale DFT calculations with SIESTA
    Pablo Ordejón, Daniel Sánchez-Portal, Alberto García, Emilio Artacho, Javier Junquera, and José M. Soler,
    RIKEN review 29, 42-44 (2000)

  39. Stiff monoatomic gold wires with a spinning zigzag geometry
    Daniel Sánchez-Portal, Emilio Artacho, Javier Junquera, Pablo Ordejón, Alberto García, and José M. Soler,
    Physical Review Letters 83, 3884-3887 (2000) [ cond-mat/9905225]

  40. Bonding and diffusion of Ba on Si(001) reconstructed surface
    Jun Wang, J. A. Hallmark, D. S. Marshall, W. J. Ooms, Pablo Ordejón, Javier Junquera, Daniel Sánchez-Portal, Emilio Artacho, and José M. Soler
    Physical Review B 60, 4968-4971 (1999)


Back to Javier Junquera's home page