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Several studies of the decohesion properties of various oxide/metal systems have been performed recently by ab initio calculations. However, the use of different computational methods, which involve diverse approximations, energy functionals, or[...]texto impreso
Balcells, Ll. ; Beltrán Finez, Juan Ignacio ; Martínez-Boubeta, C. ; Konstantinovi?, Z. ; Arbiol, J. ; Martínez, B. | American Institute of Physics | 2010-12-20In this work we report on the magnetic behavior of MgO thin films prepared by sputtering. A severe aging process of the ferromagnetic properties is detected in magnetic samples exposed to ambient atmosphere. However, ferromagnetism can be succes[...]texto impreso
Martínez, José I. ; Abad, Enrique ; Beltrán Finez, Juan Ignacio ; Flores, Fernando | American Institute of Physics | 2013-12-07The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the molecule tra[...]texto impreso
Beltrán Finez, Juan Ignacio ; Gallego, S. ; Cerdá, J. ; Moya, J. S. ; Muñoz, M. C. | American Physical Society | 2003-08-15We report on the formation of strong chemical bonds at the Ni(100)/cubic-ZrO_(2)(100) polar interfaces. Ab initio density functional theory calculations demonstrate that both Zr/Ni and O/Ni junctions are energetically stable, and predict that tw[...]texto impreso
Hernández Martín, David ; Gallego Toledo, Fernando ; Tornos Castillo, Javier ; Rouco Gómez, Víctor ; Beltrán Finez, Juan Ignacio ; Munuera, C. ; Sánchez Manzano, David ; Cabero Piris, Mariona ; Cuéllar Jiménez, Fabián Andrés ; Arias Serna, Diego ; Sánchez Santolino, Gabriel ; Mompean, F. J. ; Gárcia Hernández, M. ; Rivera Calzada, Alberto Carlos ; Pennycook, S. J. ; Varela del Arco, María ; Muñoz, M. C. ; Sefrioui, Zouhair ; León Yebra, Carlos ; Santamaría Sánchez-Barriga, Jacobo | American Physical Society | 2020-12-30The persistence of ferroelectricity in ultrathin layers relies critically on screening or compensation of polarization charges which otherwise destabilize the ferroelectric state. At surfaces, charged defects play a crucial role in the screening[...]texto impreso
Fernández Sánchez, Paloma ; Herrero Domínguez, Santiago ; Álvarez Serrano, Inmaculada ; Isasi Marín, Josefa ; Monroy Muñoz, Francisco ; de la Presa Muñoz de Toro, Patricia Marcela ; Beltrán Finez, Juan Ignacio ; Biencinto López, Chantal ; Gutiérrez Franco, Yanna ; Torrecilla Manresa, Sofía ; Julián Cortés, Alvaro ; Calderón Saturio, Delia ; Torre Romero, Alberto | Universidad Complutense de Madrid | 2020texto impreso
Beltrán Finez, Juan Ignacio ; Flores, Fernando ; Martínez, José I. ; Ortega, José | Amer Chemical Soc | 2013-02-28The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both materials. The[...]texto impreso
Martínez-Boubeta, C. ; Beltrán Finez, Juan Ignacio ; Balcells, Ll. ; Konstantinovi?, Z. ; Valencia, S. ; Schmitz, D. ; Arbiol, J. ; Estrade, S. ; Cornil, J. ; Martínez, B. | American Physical Society | 2010-07-08We show both theoretical and experimental evidences of the appearance of ferromagnetism in MgO thin films. First principles calculations allow predicting the possibility of the formation of a local moment in MgO, provided the existence of Mg vac[...]texto impreso
Martínez Pabón, María Beatriz ; Beltrán Finez, Juan Ignacio ; Sánchez Santolino, Gabriel ; Palacio, I. ; López Sánchez, Jesús ; Rubio Zuazo, J. ; Rojo Alaminos, Juan Manuel ; Ferrer, P. ; Mascaraque Susunaga, Arantzazu ; Muñoz, M. C. ; Varela del Arco, María ; Castro, G. R. ; Rodríguez de la Fuente, Óscar | Nature Publishing Group | 2015-02A plethora of technological applications justify why titanium dioxide is probably the most studied oxide, and an optimal exploitation of its properties quite frequently requires a controlled modification of the surface. Low-energy ion bombardmen[...]texto impreso
Beltrán Finez, Juan Ignacio ; Balcells, LLuis ; Martínez-Boubeta, Carlos | American Physical Society | 2012-02-27The prediction and experimental demonstration of a very large magnetoresistance in Fe/MgO/Fe tunnel junctions have led to intense study of related systems in the last decade. In the present paper, we concentrate on the role of interface coordina[...]texto impreso
Gallego, S. ; Beltrán Finez, Juan Ignacio ; Cerdá, J. ; Muñoz, M.C. | IOP publishing ltd | 2005-11-02The occurence of spin-polarization at ZrO_(2), Al_(2)O_(3) and MgO surfaces is proved by means of abinitio calculations within the density functional theory. Large spin moments, as high as 1.56 µB, develop at O-ended polar terminations, transfor[...]texto impreso
Li, Jichao C. ; Beltrán Finez, Juan Ignacio ; Muñoz, M. Carmen | American Physical Society | 2013-02-07We demonstrate the formation of a ferromagnetic two-dimensional d_(x)y electron sheet strictly confined to the TiO_(2) interface layer in LaAlO_(3)/SrTiO_(3) heterostructures. Based on first-principles density functional calculations we show tha[...]texto impreso
Goikoetxea, Itziar ; Beltrán Finez, Juan Ignacio ; Meyer, Jörg ; Juristi, Iñaki ; Aducin, Maite ; Reuter, Karsten | IOP Publishing | 2012-01-24We study the gas-surface dynamics of O_(2) at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally established inertness of the surface with respect to oxygen uptake. We[...]texto impreso
Nemes, Norbert Marcel ; León Yebra, Carlos ; Santamaría Sánchez-Barriga, Jacobo ; Tornos Castillo, Javier ; Cuéllar Jiménez, Fabián Andrés ; Beltrán Finez, Juan Ignacio ; Biskup Zaja, Nevenko ; Schmidt, Rainer ; Durán Montejano, Luis ; Ayargüena Porras, Blanca ; Ábalos Álvarez, Marta ; Rodríguez Pérez, Oscar ; Javierre Aso, Ramón ; Hernández Maldonado, David | 2020-04-24El Objetivo General del Proyecto de Innovación “SmartFis” se centraba en facilitar el aprendizaje de los contenidos propios de las múltiples asignaturas impartidas en el Laboratorio de Física General de la Facultad de Ciencias Físicas, en varias[...]texto impreso
We present ab initio density-functional theory (DFT) calculations of the structure and stability of the monoclinic (m), tetragonal (t) and cubic (c) phases of HfO_(2) and of the stability and the structural, electronic, and magnetic properties o[...]
