Tight-Binding Studio: A technical software package to find the parameters of tight-binding Hamiltonian
نویسندگان
چکیده
منابع مشابه
Tight-binding Hamiltonian for LaOFeAs
First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces ...
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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...
متن کاملTight-binding Hamiltonian from first-principles calculations
The tight-binding method attempts to represent the electronic structure of condensed matter using a minimal atomic-orbital like basis set. To compute tight-binding overlap and Hamiltonian matrices directly from first-principles calculations is a subject of continuous interest. Usually, first-principles calculations are done using a large basis set or long-ranged basis set (e.g. muffin-tin orbit...
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The empirical tight-binding (TB) method is a useful tool for constructing and solving simple models of the electronic structure of solid-state systems. Essentially, one parametrizes the Hamiltonian matrix elements connecting localized atomic-like basis orbitals, and uses this to compute the band energies and Bloch eigenvectors. Such TB models can, for example, give a highly informative firstord...
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...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2020
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2020.107379