Abstract
Abstract : We present calculations of energetic, electronic, and vibrational properties of silicon using a nonorthogonal tight-binding (TB) model derived to fit accurately first-principles calculations. Although it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. These include phonon frequencies at high-symmetry points, bulk point defects such as vacancies and interstitials, and surface reconstructions. The TB parametrization reproduces experimental measurements and ab initio calculations well, indicating that it describes faithfully the underlying physics of bonding in silicon. We apply this model to the study of finite temperature vibrational properties of crystalline silicon and the electronic structure of amorphous systems that are too large to be practically simulated with ab initio methods.
Highlights
As the capabilities of materials simulations increase, so does the demand for methodologies that can capture the important physics accurately while being fast enough to simulate large systems for long periods of time
We find that the results compare very well to ab initio calculations for configurations that are substantially different from those included in the fitting data set
As an illustration of the expanded modeling capabilities offered by the present TB parametrizations for Si, we study the electronic properties of bulk and surface structures in amorphous Sia-Si
Summary
It was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. The TB parametrization reproduces experimental measurements and ab initio calculations well, indicating that it describes faithfully the underlying physics of bonding in silicon. We apply this model to the study of finite temperature vibrational properties of crystalline silicon and the electronic structure of amorphous systems that are too large to be practically simulated with ab initio methods
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