منابع مشابه
Ab initio tight binding
Empirical tight binding has proven to be very popular in recent years on account of its computational efficiency and accuracy. However, it has limitations, notably the difficulties associated with fitting parameters and improving models when the desired accuracy cannot be achieved. In the light of this, a number of efforts have been made to derive tight-binding models from first principles. Her...
متن کاملDensity functional tight binding.
This paper reviews the basic principles of the density-functional tight-binding (DFTB) method, which is based on density-functional theory as formulated by Hohenberg, Kohn and Sham (KS-DFT). DFTB consists of a series of models that are derived from a Taylor series expansion of the KS-DFT total energy. In the lowest order (DFTB1), densities and potentials are written as superpositions of atomic ...
متن کاملA Tight - Binding
PACS. 71.20.-b – Electron density of states and band structure of crystalline solids. Abstract. – We perform an orthogonal basis tight binding fit to an LAPW calculation of paramagnetic NaxCoO2 for several dopings. The optimal position of the apical oxygen at each doping is resolved, revealing a non-trivial dependence of the band structure and Fermi surface on oxygen height. We find that the sm...
متن کاملTight- binding study of electronic band structure of anisotropic honeycomb lattice
The two-dimensional structure of graphene, consisting of an isotropic hexagonal lattice of carbon atoms, shows fascinating electronic properties, such as a gapless energy band and Dirac fermion behavior of electrons at fermi surface. Anisotropy can be induced in this structure by electrochemical pressure. In this article, by using tight-binding method, we review anisotropy effects in the elect...
متن کاملEffect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach
Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...
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ژورنال
عنوان ژورنال: Nature
سال: 1995
ISSN: 0028-0836,1476-4687
DOI: 10.1038/375359a0