Modeling and Calculation of the Algorithm Structure of Compound Semiconductor-Type A³B⁵

Abstract:

—The use of computer simulations for research in solid state physics has a long history. However, the current needs of industry in the new results require a current possibilities of computer technology make it possible to meet the challenges of Solid State Physics (SSP), in general, and crystallography in particular, to a whole new level. This article briefly describes the algorithms finding the orderly and the semi platonic and Archimedean figures and their complexes for the FCC and BCC structures, which contributes to the increased use of the computer modeling techniques in crystallography and SSP. (Abstract)

• Periodical: Applied Mechanics and Materials (Volumes 110-116)
• Pages: 2854-2858
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.110-116.2854
• Online since: October 2011
• Authors: K.A. Iskakova, R.F. Akhmaltdinov
• Keywords: Ab Initio Calculation, Crystal Structure, Fermi Surface, Semiconductor

References

[1] T. Loucks, Augmented plane wave method. New York, W. A. Bendjamin Inc., 1967, pp.12-62.

[2] Iskakova K.A., Ahmaltdinov R.F., Possibilities of the modifications of the method of calculation of wave function and zonal spectrum of crystal structure, PCI-2010 «12th International Conference on the Physics and Chemistry of Ice». Sapporo, Japan.

[3] Iskakova K.A., Ahmaltdinov R.F., Modelling and calculation of FCC structures and principles of the algorithm structure Si, 88th annual meeting of the German Mineralogical Society, 19–22. September 2010 Munster, Germany. Figure 1. The sphere-rod model of the first sphere of FCC lattice has 12 atoms. Atoms are spheres crimson-colored, linked rod-bonds with atoms of blue-nearest neighbors in the area. Lengths of rod-bonds are equal 2½ and 2. Figure 2. The front perspective image of the sphere-rod model of first sphere FCC-lattice has 12 atoms. Atoms and linked rod-bonds are shown in different colors Figure 3. The perspective view from above of the sphere-rod model of the first sphere FCC lattice has 12 atoms. Atoms and the linked rod-bonds are shown in different colors, same colors in Figure 2. Figure 4. . The perspective view turned by 45º around the x-axis of the sphere-rod model of the first sphere FCC lattice has 12 atoms. Atoms and linked rod-bonds are shown in different colors, same colors in Figure 2 Figure 5. The perspective view of the sphere-rod model of the first sphere of FCC lattice has 12 atoms. The model rotated 90º around the z axis and 45º around the axis x. Atoms and linked rod-bonds are shown in different colors, same colors in Figure 2. Figure 6. The sphere-rod model of the second sphere FCC-lattice has 6 atoms (front view). Atoms are shown spheres crimson-colored, linked rod-bonds blue-colored with atoms-nearest neighbors on the sphere. Lengths of rod-bonds equal 6½. Figure 7. The sphere-rod model of the second sphere FCC-lattice has 6 atoms (front view). Atoms and linked rod-bonds are shown in different colors.