Physics – Condensed Matter – Materials Science
Scientific paper
2010-04-22
Physics
Condensed Matter
Materials Science
41 pages, 2 Tables, 13 Figures
Scientific paper
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of which is the Thomas-Fermi density, while the remaining terms substantially correct the density near the nucleus. As a first application, this new result allows us to accurately calculate the details of the self-consistent ion cores, as well as the ionization potentials for the outer s-orbital bound to the closed-shell ion core of the Group III, IV and V elements. Next, we demonstrate that the new DFT allows us to separate closed-shell core electron densities from valence electron densities. When we calculate the valence kinetic energy density, we show that it separates into two terms: the first exactly cancels the potential energy due to the ion core in the core region; the second represents the residual kinetic energy density resulting from the envelopes of the valence electron orbitals. This kinetic energy cancellation in the core region and the residual valence kinetic energy term allow us to write a functional for the total valence energy dependant only on the valence density. This equation provides the starting point for a large number of electronic structure calculations. Here, we use it to calculate the band structures of several Group IV and Group III-V semiconductors.
No associations
LandOfFree
A Modified Thomas-Fermi Approximation With Applications does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with A Modified Thomas-Fermi Approximation With Applications, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A Modified Thomas-Fermi Approximation With Applications will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-459563