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Systematic calculations of the band structures of the rare-gas crystals neon, argon, krypton, and xenon
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September 1988 |
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Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
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October 2020 |
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The electronic properties of graphene
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January 2009 |
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Isothermal compression of hexagonal graphite-like boron nitride up to 12 GPa
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October 1995 |
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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982 |
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Physical interpretation of density-functional theory and of its representation of the Hartree-Fock and Hartree theories
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journal
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March 1997 |
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Density-functional theory of material design: fundamentals and applications-I
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November 2020 |
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Hybrid functionals applied to extended systems
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January 2008 |
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Electron-hole excitations and optical spectra from first principles
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journal
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August 2000 |
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Exact-exchange density-functional calculations for noble-gas solids
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January 2004 |
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Better band gaps with asymptotically corrected local exchange potentials
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February 2016 |
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Comment on ‘‘Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory’’
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July 1990 |
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All-Electron Exact Exchange Treatment of Semiconductors: Effect of Core-Valence Interaction on Band-Gap and d -Band Position
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September 2005 |
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Stable negative ions within a local exchange formalism
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March 1991 |
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Density-functional-theory calculations of the total energies, ionization potentials, and optical response properties with the van Leeuwen–Baerends potential
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November 1999 |
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Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
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journal
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October 1985 |
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Harbola and Sahni reply
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July 1990 |
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Magnitude and Origin of the Band Gap in NiO
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journal
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December 1984 |
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Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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November 2005 |
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Photoemission and inverse photoemission spectroscopy of NiO
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December 1984 |
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Relationship of Kohn–Sham eigenvalues to excitation energies
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journal
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May 1998 |
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Force field and potential due to the Fermi-Coulomb hole charge for nonspherical-density atoms
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journal
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February 1994 |
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Quasiparticle band structure based on a generalized Kohn-Sham scheme
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journal
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September 2007 |
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Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
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April 2012 |
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A local exchange-correlation potential for the spin polarized case. i
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July 1972 |
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Band-gap tuning and optical response of two-dimensional Si x C 1 − x : A first-principles real-space study of disordered two-dimensional materials
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August 2017 |
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Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
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May 1995 |
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The optical properties of thin boron nitride films
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February 1972 |
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Magnetic behaviour of AuFe and NiMo alloys
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journal
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April 2011 |
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Soft Synthesis of Single-Crystal Silicon Monolayer Sheets
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journal
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September 2006 |
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Exact exchange Kohn-Sham formalism applied to semiconductors
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journal
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April 1999 |
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First-principles study of defects and adatoms in silicon carbide honeycomb structures
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journal
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February 2010 |
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The density functional formalism, its applications and prospects
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journal
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July 1989 |
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Exchange-correlation potential with correct asymptotic behavior
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journal
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April 1994 |
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Screened hybrid density functionals applied to solids
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journal
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April 2006 |
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Magnetic transitions in Ni1−xMox and Ni1−xWx disordered alloys
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journal
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October 2011 |
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Exact exchange-potential band-structure calculations by the LMTO-ASA method: MgO and CaO
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journal
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November 1994 |
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Exact Exchange Potential Band-Structure Calculations by the Linear Muffin-Tin Orbital–Atomic-Sphere Approximation Method for Si, Ge, C, and MnO
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journal
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April 1995 |
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Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections
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journal
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December 2007 |
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Accurate determination of band gaps within density functional formalism
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journal
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June 2013 |
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Density-functional exchange-energy approximation with correct asymptotic behavior
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journal
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September 1988 |
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Systematic approximations to the optimized effective potential: Application to orbital-density-functional theory
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journal
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November 1992 |
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Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory
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journal
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September 2019 |
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Exact differential equation for the density and ionization energy of a many-particle system
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journal
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November 1984 |
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Predicting Two-Dimensional Silicon Carbide Monolayers
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journal
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September 2015 |
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Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
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journal
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November 1983 |
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Optimized effective atomic central potential
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journal
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July 1976 |
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Explicit, First-Principles Tight-Binding Theory
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journal
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December 1984 |
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Investigating exact density-functional theory of a model semiconductor
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journal
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February 1992 |
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Electron and exciton states in solid rare gases
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journal
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January 1970 |
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Metal-insulator transitions in VO 2 , Ti 2 O 3 and Ti 2- x V x O 3
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journal
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August 1974 |
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A Simplification of the Hartree-Fock Method
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journal
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February 1951 |
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Calculational scheme for exact exchange and correlation potentials based on the equation of motion for density matrix plus the perturbation theory
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journal
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November 1997 |
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A simple effective potential for exchange
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journal
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June 2006 |
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Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
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A Variational Approach to the Unipotential Many-Electron Problem
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journal
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April 1953 |
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Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation
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journal
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April 2013 |
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Geometric and Electronic Structures of Two-Dimensional SiC 3 Compound
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journal
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February 2014 |
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Exchange potentials in density-functional theory
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journal
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January 1990 |
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Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
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journal
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October 1986 |
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Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron
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journal
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June 1986 |
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Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors
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journal
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September 2017 |
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Light-Emitting Two-Dimensional Ultrathin Silicon Carbide
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journal
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February 2012 |
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The electrical resistivity of boron nitride over the temperature range 700 degrees C to 1400 degrees C
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journal
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July 1982 |
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Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory
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journal
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January 1989 |
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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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journal
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June 2009 |
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Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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journal
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November 1986 |
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All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO
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journal
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September 2004 |
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Orbital-dependent density functionals: Theory and applications
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journal
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January 2008 |
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Tunable bandgap opening in the proposed structure of silicon-doped graphene
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journal
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January 2011 |
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Density-Functional Theory of the Energy Gap
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journal
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November 1983 |