Publication

Ab initio study of charged states of H in amorphous SiO2

Alfredo Pasquarello
2005
Journal Articles

Abstract

We carried out an ab initio investigation of the charged states of hydrogen in amorphous SiO2 using a previously generated model structure. We found a large variety of equilibrium configurations as a result of the disordered atomic structure in our model system. The formation energies of H-0, H+ and H- remain nevertheless close to the energetics found for a-quartz, with the charged species always more stable than the neutral one irrespective of the electron Fermi level.

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Alfredo Pasquarello
2005
Journal Articles

Abstract

Official source

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Fermi level

The Fermi level of a solid-state body is the thermodynamic work required to add one electron to the body. It is a thermodynamic quantity usually denoted by μ or EF for brevity. The Fermi level does not include the work required to remove the electron from wherever it came from. A precise understanding of the Fermi level—how it relates to electronic band structure in determining electronic properties; how it relates to the voltage and flow of charge in an electronic circuit—is essential to an understanding of solid-state physics.

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A Fermi gas is an idealized model, an ensemble of many non-interacting fermions. Fermions are particles that obey Fermi–Dirac statistics, like electrons, protons, and neutrons, and, in general, particles with half-integer spin. These statistics determine the energy distribution of fermions in a Fermi gas in thermal equilibrium, and is characterized by their number density, temperature, and the set of available energy states. The model is named after the Italian physicist Enrico Fermi.

Free electron model

In solid-state physics, the free electron model is a quantum mechanical model for the behaviour of charge carriers in a metallic solid. It was developed in 1927, principally by Arnold Sommerfeld, who combined the classical Drude model with quantum mechanical Fermi–Dirac statistics and hence it is also known as the Drude–Sommerfeld model.

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Ab initio study of charged states of H in amorphous SiO2

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