Exchange-correlation energy functionals for electrons in two dimensions

ORAL

Abstract

Two-dimensional (2D) electronic systems have attracted vast interest since the beginning of semiconductor technology. The investigation of electronic properties of these 2D structures form a significant part of condensed matter and materials physics research. Among the available theoretical and computational methods to deal with many-electron systems is the density-functional theory (DFT). The fundamental quantity in DFT is the exchange-correlation (xc) energy functional, which embodies all the effect of the electron-electron interactions. In practice, this functional needs to be approximated. Many approximations have been developed for three-dimensional (3D) systems, where considerable advances beyond the commonly used local spin-density approximation (LSDA) were achieved. Unfortunately, most of the popular 3D approximations are inadequate for 2D systems. Hence, there is a clear need for new approximations specifically developed for 2D systems. Following this important need, efficient and practical expressions for the xc-energy of electrons in 2D are presented. Numerical results for finite systems show that the proposed functionals outperform the standard 2D LSDA.

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Authors

  • Stefano Pittalis

    University of Missouri

  • Michael Turner

    Illinois Institute of Technology, Bettendorf High School, Bettendorf, IA, Mississippi Bend Area Education Agency, Bettendorf, IA, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany, CNRS, Universite Lyon I, France, Freie Universitaet Berlin, Germany, University of Jyvaskila, Finaland, Iowa State University/Ames Laboratory, Materials Science Division, Argonne National Laboratory and Department of Chemistry, Northwestern University, Materials Science Division, Argonne National Laboratory, Advanced Photon Source, Argonne National Laboratory, Ames Laboratory and Iowa State University, Indiana University, Illinois State University, University of Iowa, Louisiana State University, University of Warwick, Rutherford Appleton Laboratory, Coe College, University of Northern Iowa, Iowa State University and Ames Laboratory, University of Illinois, Ames Laboratory, University of Florida, Tulane University, The Department of Physics and The James Franck Institute, The University of Chicago, J.R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506, Department of Physics, Augustana College, Sioux Falls, SD 57197, Intense Laser Physics Theory Unit, Illinois State University, Argonne National Laboratory, Dr, Drake University, Physics Department, Ocean University of China, Qingdao, Physics Department, Southern Illinois University Carbondale, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA, NEST-CNR-INFM and Scuola Normale Superiore, I-56126 Pisa, Italy, University of New Hampshire Department of Physics, University of Chicago

  • Michael Turner

    Illinois Institute of Technology, Bettendorf High School, Bettendorf, IA, Mississippi Bend Area Education Agency, Bettendorf, IA, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany, CNRS, Universite Lyon I, France, Freie Universitaet Berlin, Germany, University of Jyvaskila, Finaland, Iowa State University/Ames Laboratory, Materials Science Division, Argonne National Laboratory and Department of Chemistry, Northwestern University, Materials Science Division, Argonne National Laboratory, Advanced Photon Source, Argonne National Laboratory, Ames Laboratory and Iowa State University, Indiana University, Illinois State University, University of Iowa, Louisiana State University, University of Warwick, Rutherford Appleton Laboratory, Coe College, University of Northern Iowa, Iowa State University and Ames Laboratory, University of Illinois, Ames Laboratory, University of Florida, Tulane University, The Department of Physics and The James Franck Institute, The University of Chicago, J.R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506, Department of Physics, Augustana College, Sioux Falls, SD 57197, Intense Laser Physics Theory Unit, Illinois State University, Argonne National Laboratory, Dr, Drake University, Physics Department, Ocean University of China, Qingdao, Physics Department, Southern Illinois University Carbondale, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA, NEST-CNR-INFM and Scuola Normale Superiore, I-56126 Pisa, Italy, University of New Hampshire Department of Physics, University of Chicago

  • Michael Turner

    Illinois Institute of Technology, Bettendorf High School, Bettendorf, IA, Mississippi Bend Area Education Agency, Bettendorf, IA, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany, CNRS, Universite Lyon I, France, Freie Universitaet Berlin, Germany, University of Jyvaskila, Finaland, Iowa State University/Ames Laboratory, Materials Science Division, Argonne National Laboratory and Department of Chemistry, Northwestern University, Materials Science Division, Argonne National Laboratory, Advanced Photon Source, Argonne National Laboratory, Ames Laboratory and Iowa State University, Indiana University, Illinois State University, University of Iowa, Louisiana State University, University of Warwick, Rutherford Appleton Laboratory, Coe College, University of Northern Iowa, Iowa State University and Ames Laboratory, University of Illinois, Ames Laboratory, University of Florida, Tulane University, The Department of Physics and The James Franck Institute, The University of Chicago, J.R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506, Department of Physics, Augustana College, Sioux Falls, SD 57197, Intense Laser Physics Theory Unit, Illinois State University, Argonne National Laboratory, Dr, Drake University, Physics Department, Ocean University of China, Qingdao, Physics Department, Southern Illinois University Carbondale, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA, NEST-CNR-INFM and Scuola Normale Superiore, I-56126 Pisa, Italy, University of New Hampshire Department of Physics, University of Chicago

  • Michael Turner

    Illinois Institute of Technology, Bettendorf High School, Bettendorf, IA, Mississippi Bend Area Education Agency, Bettendorf, IA, Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011, USA, Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany, CNRS, Universite Lyon I, France, Freie Universitaet Berlin, Germany, University of Jyvaskila, Finaland, Iowa State University/Ames Laboratory, Materials Science Division, Argonne National Laboratory and Department of Chemistry, Northwestern University, Materials Science Division, Argonne National Laboratory, Advanced Photon Source, Argonne National Laboratory, Ames Laboratory and Iowa State University, Indiana University, Illinois State University, University of Iowa, Louisiana State University, University of Warwick, Rutherford Appleton Laboratory, Coe College, University of Northern Iowa, Iowa State University and Ames Laboratory, University of Illinois, Ames Laboratory, University of Florida, Tulane University, The Department of Physics and The James Franck Institute, The University of Chicago, J.R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506, Department of Physics, Augustana College, Sioux Falls, SD 57197, Intense Laser Physics Theory Unit, Illinois State University, Argonne National Laboratory, Dr, Drake University, Physics Department, Ocean University of China, Qingdao, Physics Department, Southern Illinois University Carbondale, Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA, Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA, NEST-CNR-INFM and Scuola Normale Superiore, I-56126 Pisa, Italy, University of New Hampshire Department of Physics, University of Chicago