Journal ArticleDOI
Density-Functional Theory of the Energy Gap
L. J. Sham,M. Schlüter +1 more
TLDR
In this paper, the energy-band gap of an insulator is obtained from the eigenvalues of the one-particle density-functional equation for the ground state and a finite correction due to the discontinuity of the functional derivative of the exchange and correlation energy.Abstract:
The energy-band gap of an insulator is obtained from the eigenvalues of the one-particle density-functional equation for the ground state and a finite correction due to the discontinuity of the functional derivative of the exchange and correlation energy. This correction is expressed in terms of the improper self-energy and the density-functional exchange-correlation potential. It is evaluated for a two-plane-wave model including exchange only.read more
Citations
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Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
Book
Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Journal ArticleDOI
First-principles calculations for defects and impurities: Applications to III-nitrides
TL;DR: In this paper, the authors describe the state-of-the-art computational methodology for calculating the structure and energetics of point defects and impurities in semiconductors and pay particular attention to computational aspects which are unique to defects or impurities, such as how to deal with charge states and how to describe and interpret transition levels.
Journal ArticleDOI
Density Functional Theory of Electronic Structure
TL;DR: In this article, the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which density functional theory has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index are discussed.
Journal ArticleDOI
First-principles calculations for point defects in solids
Christoph Freysoldt,Blazej Grabowski,Tilmann Hickel,Jörg Neugebauer,Georg Kresse,Anderson Janotti,Chris G. Van de Walle +6 more
TL;DR: The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed in this paper.