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 ...
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...
متن کاملOrder-N method for a nonorthogonal tight-binding Hamiltonian
We have developed an order-N method to calculate the total energy and atomic forces for a nonorthogonal tight-binding Hamiltonian. We have first confirmed the validity of our approach by comparing our results with the exact calculation for a small silicon cluster. The efficiency of our approach for a large system is demonstrated by determining the equilibrium configuration of a Si1000 cluster u...
متن کاملSecond-Order Susceptibility from a Tight-Binding Hamiltonian
Using a new formalism that modiies a tight-binding Hamiltonian to include interaction with a time-dependent electromagnetic eld, we have obtained an analytical expression for the second-order susceptibility. This expression has been used to calculate the energy dependence of (2) (!) for GaAs. The results are in agreement with previous calculations and with available experimental data.
متن کاملCalculation for Energy of (111) Surfaces of Palladium in Tight Binding Model
In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be pr...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.82.054503