Tight-binding parameters and exchange integrals ofBa2Cu3O4Cl2
نویسندگان
چکیده
منابع مشابه
Analytic environment-dependent tight-binding bond integrals: application to MoSi2.
We present the first derivation of explicit analytic expressions for the environmental dependence of the sigma, pi, and delta bond integrals within the orthogonal two-center tight-binding approximation by using the recently developed bond-order potential theory to invert the nonorthogonality matrix. We illustrate the power of this new formalism by showing that it not only captures the transfera...
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Tight Binding (TB) method was first developed by Slater and Koster[1] for band structure calculations. With the advent of nanostructures, the method is experiencing revival due to its computational speed and capability of retaining the quantum mechanical description essential for electronic structure calculations. Despite being a parametric technique, TB method has added advantage of transferab...
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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...
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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 ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1998
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.57.13660