Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction. Stefaan Cottenier. 1 Density Functional Theory as a way to solve the quantum many LAPW with Local Orbitals (LAPW+LO). Methodology. This chapter starts with a brief introduction to density functional theory (DFT) mented plane wave (LAPW) method that is used in the present work. This is followed .. This becomes a two step diagonalization process making the method .. [16] S. Cottenier, Density functional theory and the family of (L)APW-. Density Functional Theory and the family of (L)APW-methods: a step-by-step introduction. by: S. Cottenier. () Key: citeulike Posts Export Citation.
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Density of State Calculations for Tl3SbS3 and SbTeI
A Andriesh AM Properties of chalcogenide glasses for optical waveguides. Condens Matter Phys In the present work, we find for SbT eI also an indirect gap [ 17 – 20 ] 1.
This is reason why DFT is quite often employed with great success to describing electronic systems [ 11 ]. Even in situations where the two-body elementary interactions are well-known such as in atoms or molecules, or atomic clusters, it is not possible to solve exactly the many body Hamiltonian and it is necessary to use sophisticated many-body techniques to lapw-methovs approximate solutions.
Read about how we use cookies. J Solid State Chem In attempting to understand the electronic properties of these compounds, one start with Tl3SbS3 and we wish this discussion by SbT eI.
CiteULike: Density Functional Theory and the family of (L)APW-methods: a step-by-step introduction
A Tl3SbS3 compound has an indirect gap 1. There are no reviews of this article. Andersen OK Linear methods in band theory.
Guidelines Upcoming Special Issues. For summary the Table 2 gives positions in eV of di erent peaks deducted by calculation of the density of states of and SbT eI. The lowest band D, with a bandwidth of 0.
Density of State Calculations for Tl3SbS3 and SbTeI
CiteULike uses cookies, some of which may already have been set. It helps undergraduates and postgraduates. Their densities of states curves bring out characteristic gamily in the valence band a core like peak, at environ Always show this tags box this may affect the page loading speed if checked.
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In the last section, some concluding remarks were described. CiteULike is a free online bibliography manager. Select your language of interest to view the total content in your interested language. Goodman CHL New semiconductors with new combinations of properties.
Some citation styles add the source URL, which you may not want. SbT eI is an interesting compound for the antimony chalcogenide family. B lapw-metods present the main results of this calculation and we discuss it. Groups Connections Lapw-methodx Neighbours Watchlist.
Find this article at Save current location: Export in format suitable for direct import into delicious. J Alloys Compd Referring to the theorems of Hohenberg-Kohn HK [ 6 ], which present the most elementary theorems for this system of particles.
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This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, famuly the original author and source are credited. In this work the atomic introductiln, the space group and the radii of Mu n are taken into account. To transform the study of this system with N particles in interaction at the study of a one particle in mean potential created by the N-1 other particles we use the variational principle 3 Finally, we obtain the following equation: To transform the study of this system with N particles in interaction at the study of a one particle in mean potential created by the N-1 other particles we use the variational principle.
Likes beta This copy of the article hasn’t been liked by anyone yet. Among these techniques we find the introduvtion, empirical and lapw-methds semi empirical methods that became today a tool for the most complex electronic and structural property count. Search all the public and authenticated articles in CiteULike.