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3D plot of the charge density of diamond using ELK, Octave an VESTA

In this project we use ELK to simulate the spatial distribution of electronic charge density in diamond. 3D distribution can then be plotted using Matlab/Octave.

Semiconductor material often described by diamond crystal lattice (or the related zincblende lattice). Diamond lattice can be visualized as a FCC cubic lattice with 4 additional atoms quarter way along the 4 body diagonals. These 4 additional atoms can actually be seen as part of another FCC cubic lattice. Therefore, both diamond lattice as well as zincblende lattice can also be visualized as two interpenetrating FCC lattices.

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Software Used

VESTA

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VESTA is a 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. VESTA is a successor to two 3D visualization programs, VICS and VEND, in the VENUS (Visualization of Electron/NUclear and Structures) software package.


For more details see VESTA .

Octave

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GNU Octave is software featuring a high-level programming language, primarily intended for numerical computations. Octave helps in solving linear and nonlinear problems numerically, and for performing other numerical experiments using a language that is mostly compatible with Matlab. It may also be used as a batch-oriented language. Since it is part of the GNU Project, it is free software under the terms of the GNU General Public License.



For more details see Octave .

Elk FP-LAPW

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Elk is an all-electron full-potential linearized augmented-plane-wave (FP-LAPW) code for determining the properties of crystalline solids. It was developed originally at the Karl-Franzens-Universit¨at Graz as part of the EXCITING EU Research and Training Network project. The guiding philosophy during the implementation of the code was to keep it as simple as possible for both users and developers without compromising on its capabilities.



Using Elk on Kogence

To see detailed step-by-step instructions on how to use Elk on Kogence free cloud supercomputing platform [click here].

For more details see Elk FP-LAPW .

Model File Tree

Results

task 33 is to calculate the charge density. Charge density is output in the file RHO3D.OUT. This file is a simple 4 column file. First three columns are coordinates while the fourth column is the charge density. We use Matlab to extract an isosurface and then plot this data in 3D. Script ChargeDensityPlot.m is used to massage the data. We have to first interpolate the data on a regular grid.

Isosurface of charge density in diamond lattice.

Related Models

Following are some related models available for cloning/copying by anyone:

Click on the category links at the bottom of this page to navigate to a full list of simulation models in similar subject area or similar computational methodology.


Model New Results

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