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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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CiteULike: Density Functional Theory and the family of (L)APW-methods: a step-by-step introduction

J Solid State Chem CiteULike organises scholarly or academic papers or literature and provides bibliographic which means it makes bibliographies lapw-methkds universities and higher education establishments. In attempting to understand the electronic properties of these compounds, one start with Tl3SbS3 and we wish this discussion by SbT eI.

There are no reviews of this article. Search all the public and authenticated articles in CiteULike. In this context, we have used the Wien2k package [ 12 – 14 ] based on the local density approximation LDA. 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: These methods do a rigorous resolution intrduction the standard Schrodinger equation SE while calculating all integral of recovery the integral will be evaluated rigorously and all electrons are, in principle, taken in account [ 1011 ].

Brought to you by AQnowledgeprecision products for scientists. Several electronic structure calculations of the SbT eI are available in the literature [ 17 – 20 ]. This development in computer simulations has opened up many interesting and existing possibilities in materials ad. Mater Res Bull J Alloys Compd In the present work, we find for SbT eI also an indirect gap [ 17 – 20 ] 1. Home Citegeist Everyone’s Library.


It’s present a semiconductor character with an indirect gap and monoclinic structure crystallization of P -1 space group. SbT eI is an interesting compound for the antimony chalcogenide family. Partial and total density of states of SbT eI. You can also specify a CiteULike article id.

B we present the main results of this calculation and we discuss it. Partial and total density of states of T l 3 SbS 3. To transform the study of this system with N particles in interaction at the study of a one particle step-ny-step mean potential created by the N-1 other particles we use the variational principle.

The calculation is based on the local density approximation LDA for exchange correlation potential which permitted us to obtain good densities of state for Tl3SbS3 and SbT eI. Recently, it has become possible to compute with a great accuracy an important number of electronic structure materials from rst-principal calculations.

Select your language of interest to view the total content in your interested language. Condens Matter Phys Its width is around 9. In this work the atomic positions, the space group and the radii of Mu n are taken into account. 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, provided the original author and source are credited.

Then starting from our Hamiltonian which is written as: Include unauthenticated results too may include “spam” Enter a search phrase. Tl 3 SbS 3 crystallize in rhombohedra structure of R3m space group where Sb presents an environment of six atoms of S three at shorter distances, 2.


J Material Sci Eng 7: 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. Our results give a good agreement with other theoretical calculations and experimental data. We have calculated the band structure and the total density of states by using the DFT theory; we remark the following main results:. Their calculated energy gaps are in ranging application of optoelectronics [ 4 – 9 ].

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Density of State Calculations for Tl3SbS3 and SbTeI

Goodman CHL New semiconductors with new combinations of properties. The Table 1 give the value of predicted and calculated energy gap compared with experimental ones in eV [ 17 – 19 ]. For each lapw-meyhods we have compared, judged and verified the consistency of results found and the validity of our calculations by basing over all applied and theoretical works done by other methods [ 16 ]. The quantum state of the system is no only described by the wave function but by the electronic density.

CiteULike uses cookies, some of which may already have been set. We inttroduction use an ab-initio method because it plays an essential role in determination of the electronic structure.