• Login
    View Item 
    •   UCrea
    • UCrea Investigación
    • Departamento de Ciencias de la Tierra y Física de la Materia Condensada
    • D29 Artículos
    • View Item
    •   UCrea
    • UCrea Investigación
    • Departamento de Ciencias de la Tierra y Física de la Materia Condensada
    • D29 Artículos
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Band alignment at metal/ferroelectric interfaces: Insights and artifacts from first principles

    View/Open
    Band alignment at ... (1.233Mb)
    Identificadores
    URI: http://hdl.handle.net/10902/4176
    DOI: 10.1103/PhysRevB.83.235112
    ISSN: 1098-0121
    ISSN: 1550-235X
    Compartir
    RefworksMendeleyBibtexBase
    Estadísticas
    View Usage Statistics
    Google Scholar
    Full record
    Show full item record
    Author
    Stengel, Massimiliano; Aguado Puente, Pablo; Spaldin, Nicola A.; Junquera Quintana, Francisco JavierAutoridad Unican
    Date
    2011-06
    Derechos
    © 2011 American Physical Society
    Publicado en
    Physical review. B, Condensed matter and materials physics, vol. 83, iss. 23, art. num. 235112 (2011)
    Publisher
    American Physical Society
    Enlace a la publicación
    http://dx.doi.org/10.1103/PhysRevB.83.235112
    Abstract:
    Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the metallic carriers populate the energy bands of the insulator, making it metallic. As the most common approximations of density functional theory are affected by a systematic underestimation of the fundamental band gap of insulators, this scenario is likely to be an artifact of the simulation. We provide a number of rigorous criteria, together with extensive practical examples, to systematically identify this problematic situation in the calculated electronic and structural properties of ferroelectric systems. We discuss our findings in the context of earlier literature studies, where the issues described in this work have often been overlooked. We also discuss formal analogies to the physics of polarity compensation at LaAlO3/SrTiO3 interfaces, and suggest promising avenues for future research.
    Collections to which it belong
    • D29 Artículos [134]

    UNIVERSIDAD DE CANTABRIA

    Repositorio realizado por la Biblioteca Universitaria utilizando DSpace software
    Contact Us | Send Feedback
    Metadatos sujetos a:licencia de Creative Commons Reconocimiento 3.0 España
     

     

    Browse

    All of UCreaCommunities and CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    LoginRegister

    Statistics

    View Usage Statistics
    About UCrea
    What is UcreaGuide of self-archivingThesis archiveOpen accessCopyright guideInstitutional policy
    Thinks in open
    Piensa en abierto
    Share

    UNIVERSIDAD DE CANTABRIA

    Repositorio realizado por la Biblioteca Universitaria utilizando DSpace software
    Contact Us | Send Feedback
    Metadatos sujetos a:licencia de Creative Commons Reconocimiento 3.0 España