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Band-structure calculation

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  1. Band-structure calculation Atomistic methods: Hartree-Fock, Density Functional theory (DFT): Walter Kohn(Nobel Prize in chemistry in 1998), Tight Binding Non-atomistic: k.P theory, Effective mass approximation: Analytic solution of Schrödinger equation), Numerical (FD, FEM e.g. COMSOL) A method to find the energy levels and wave functions of a cluster or periodic solid without solving a complicated multi-electron Hamiltonian. • The method described involves the calculation of energy levels and wave functions of an N-atom system based on parameters: • Tight Binding:

  2. M. P. Anantram , U of Washington

  3. M. P. Anantram , U of Washington

  4. Effective mass

  5. Quantum Confinement (Zone Folding)

  6. Exercise:

  7. Bulk (3D) silicon vs. Si nanowire Si nanowire d = 0.6nm

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