Javier Junquera's publication list

Updated June 2018

  1. Theoretical guidelines to create and tune electric skyrmions
    M.A.P. Gonçalves, Carlos Escorihuela-Sayalero, Pablo García-Fernández, Javier Junquera, and Jorge Íñiguez
    [ cond-mat/1806.01617]

  2. The PSML format and library for norm-conserving pseudopotential data curation and interoperability
    Alberto García, Matthieu Verstraete, Yann Pouillon, and Javier Junquera
    Computer Physics Communications 227, 51-71 (2018) [ physics/1707.08938]

  3. Emergent chirality in polar vortex superlattices
    Padraic Shafer, Pablo García-Fernández, Pablo Aguado-Puente, Anoop R. Damodaran, Ajay K. Yadav, Christopher T. Nelson, Shang-Lin Hsu, Jacek Wojdeł, Jorge Íñiguez, Lane W. Martin, Elke Arenholz, Javier Junquera, and Ramamoorthy Ramesh
    Proceedings of the National Academy of Sciences 115, 915--920 (2018)

  4. Phase coexistence and electric-field control of toroidal order in oxide superlattices
    Anoop Damodaran, James Clarkson, Zijian Hong, Huajun Liu, Ajay Yadav, Christopher Nelson, Shang-Lin Hsu, Margaret McCarter, Kyoung-Duck Park, Vasily Kravtsov, Alan Farhan, Yongqi Dong, Zhonghou Cai, Hua Zhou, Pablo Aguado-Puente, Pablo García-Fernández, Jorge Íñiguez, Javier Junquera, Andreas Scholl, Markus Raschke, Long-Qing Chen, Dillon Fong, Ramamoorthy Ramesh, and Lane Martin
    Nature Materials 16, 1003--1009 (2017)

  5. When one plus one is more than two
    Javier Junquera
    Physics 9, 28 (2016)

  6. Dynamically slow solid-to-solid phase transition induced by thermal treatment of DimimFeCl4 magnetic ionic liquid
    I. de Pedro, O. Fabelo, A. García-Saiz, O. Vallcorba, Javier Junquera, J. A. Blanco, J. Waerenborgh, D. Andreica, A. Wildes, M. T. Fernández-Díaz, J. Rodríguez-Fernández
    Phys. Chem. Chem. Phys. 18, 21881-21892 (2016)

  7. Efficient thermoelectric materials using non-magnetic double perovskites with d0/d6 filling
    Pablo Villar Arribi, Pablo García-Fernández, Javier Junquera, and Victor Pardo
    Physical Review B 94, 035124 (2016) [ cond-mat/1602.01539]

  8. Giant optical polarization rotation induced by spin-orbit coupling in polarons
    Blai Casals, Rafael Cichelero, Pablo García-Fernández, Javier Junquera, David Pesquera, Mariano Campoy-Quiles, Ingrid C. Infante, Florencio Sánchez, Josep Fontcuberta, and Gervasi Herranz
    Physical Review Letters 117, 026401 (2016) [ cond-mat/1602.06875]

  9. Second-principles method for materials simulations including electron and lattice degrees of freedom
    Pablo García-Fernández, Jacek Wojdeł, Jorge Íñiguez, and Javier Junquera
    Physical Review B 93, 195137 (2016) [ cond-mat/1511.07675]

  10. On the colossal and highly anisotropic thermal expansion exhibited by imidazolium salts
    I. de Pedro, A. García-Saiz, J. Dupont, P. Migowski, O. Vallcorba, Javier Junquera, J. Rius, and J. Rodríguez-Fernández
    Crystal Growth Design 15, 5207--5212 (2015)

  11. Positive effect of an internal depolarization field in ultrathin epitaxial ferroelectric films
    G. Liu, J. Chen, C. Lichtensteiger, J.-M. Triscone, P. Aguado-Puente, Javier Junquera, and V. Nagarajan
    Advanced Electronic Materials 1500288 (2015)

  12. Anion-Π and halide-halide nonbonding interactions in a new ionic liquid based on imidazolium cation with three-dimensional magnetic ordering in the solid state
    A. García-Saiz, I. de Pedro, P. Migowski, O. Vallcorba, Javier Junquera, J. A. Blanco, O. Fabelo, D. Sheptyakov, M. T. Fernández-Díaz, J. Rius, J. Dupont, J. A. González, and J. Rodríguez-Fernández
    Inorganic Chemistry 53, 8384 (2014)

  13. Atomically precise interfaces from non-stoichiometric deposition
    Y. F. Nie, Y. Zhu, C. -H. Lee, L. F. Kourkoutis, J. A. Mundy, Javier Junquera, Ph. Ghosez, D. J. Baek, S. Sung, X. X. Xi, K. M. Shen, D. A. Muller, and D. G. Schlom
    Nature Communications 5, 4530 (2014) [ cond-mat/1404.1374]

  14. A magnetic ionic liquid based on tetrachloroferrate exhibits three-dimensional magnetic ordering: a combined experimental and theoretical study of the magnetic interaction mechanism
    A. García-Saiz, P. Migowski, O. Vallcorba, Javier Junquera, J. A. Blanco, J. A. González, M. T. Fernández-Díaz, J. Rius, J. Dupont, J. Rodríguez-Fernández, and I. de Pedro
    Chem. Eur. J. 20, 72-76 (2014)

  15. First-principles study of metal-induced gap states in metal/oxide interfaces and their relation with the complex band structure
    Pablo Aguado-Puente and Javier Junquera
    MRS Communications 3, 191-197 (2013) [ cond-mat/1303.4195]

  16. Lattice screening of the polar catastrophe and hidden in-plane polarization in KNbO3/BaTiO3 interfaces
    Pablo García-Fernández, Pablo Aguado-Puente, and Javier Junquera
    Physical Review B 87, 085305 (2013) [ cond-mat/1212.0367]

  17. Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO3
    Oswaldo Diéguez, Pablo Aguado-Puente, Javier Junquera, and Jorge Íñiguez
    Physical Review B 87, 024102 (2013) [ cond-mat/1211.5116]

  18. Electrostatic coupling and local structural distortions at interfaces in ferroelectric/paraelectric superlattices
    Pavlo Zubko, Noémi Jecklin, Almudena Torres-Pardo, Pablo Aguado-Puente, Alexandre Gloter, Céline Lichtensteiger, Javier Junquera, Odile Stéphan, and Jean-Marc Triscone
    Nano Letters 12, 2846--2851 (2012)

  19. First-principles modeling of the thermoelectric properties of SrTiO3/SrRuO3 superlattices
    Pablo García-Fernández, Marcos Verissimo-Alves, Daniel I. Bilc, Philippe Ghosez, and Javier Junquera
    Physical Review B 86, 085305 (2012) [ cond-mat/1205.0452]

  20. Structural and energetic properties of domains in PbTiO3/SrTiO3 superlattices from first principles
    Pablo Aguado-Puente and Javier Junquera
    Physical Review B 85, 184105 (2012) [ cond-mat/1202.5481]

  21. 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
    Physical Review Letters 108, 107003 (2012) [ cond-mat/1201.3036]

  22. Interplay of couplings between antiferrodistortive, ferroelectric, and strain degrees of freedom in monodomain PbTiO3/SrTiO3 superlattices
    Pablo Aguado-Puente, Pablo García-Fernández, and Javier Junquera
    Physical Review Letters 107, 217601 (2011) [ cond-mat/1105.0804]

  23. Ferroelectricity in ultrathin-film capacitors
    Cénline Lichtensteiger, Pavlo Zubko, Massimiliano Stengel, Pablo Aguado-Puente, Jean-Marc Triscone, Philippe Ghosez, and Javier Junquera
    Oxides Ultrathin Films: Science and Technology , edited by Gianfranco Pacchioni and Sergio Valeri, Chapter 12, pages 265-308, ISBN 978-3-527-33016-4, (Wiley-VCH, Weinheim, Germany, 2011). [ cond-mat/1208.5309]

  24. Simulación computacional a Alta Presión (I)
    Pablo Aguado-Puente and Javier Junquera
    in "Materia a Alta Presión. Fundamentos y Aplicaciones", edited by J. M. Menéndez, F. Aguado, R. Valiente, and J. M. Recio, Chapter 3, pages 69-89, ISBN 978-84-8317-877-5, (Ediciones de la Universidad de Oviedo, Oviedo, Spain, 2011). [ Local copy]

  25. 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]

  26. 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]

  27. 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]

  28. 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]

  29. 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)

  30. 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]

  31. 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]

  32. 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)

  33. 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]

  34. 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]

  35. 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)

  36. 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]

  37. 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]

  38. 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

  39. 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)

  40. 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]

  41. 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]

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

  43. 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

  44. 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

  45. 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

  46. 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]

  47. 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]

  48. 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]

  49. 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)

  50. 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)

  51. 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]

  52. 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)

  53. 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]

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

  55. 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)

  56. 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)

  57. 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)

  58. 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)

  59. 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)

  60. 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]

  61. 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)


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