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In the tight binding model, it is assumed that the full Hamiltonian H of the system may be approximated by the Hamiltonian of an isolated atom centred at each lattice point. The atomic orbitals ψn, which are eigenfunctions of the single atom Hamiltonian Hat, are assumed to be very small at distances exceeding the lattice constant. This is what is meant by tight-binding. It is further assumed that any corrections to the atomic potential ΔU, which are required to obtain the full Hamiltonian H of the system, are appreciable only when the atomic orbitals are small. A solution to the time-independent single electron Schrödinger equation Φ is then assumed to be a linear combination of atomic orbitals
Additional recommended knowledge
where n refers to the n-th atomic energy level and is an atomic site in the crystal lattice.
Using this approximate form for the wavefunction, and assuming only the m-th atomic energy level is important for the m-th energy band, the Bloch energies are of the form
where Em is the energy of the mth atomic level,
are the overlap integrals.
Categories: Condensed matter physics | Quantum chemistry
|This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Tight_binding". A list of authors is available in Wikipedia.|