Browsing by Subject "Crystal symmetry"

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    BilKristal 4.0: A tool for crystal parameters extraction and defect quantification
    (Elsevier, 2015) Okuyan, E.; Okuyan, C.
    In this paper, we present a revised version of BilKristal 3.0 tool. Raycast screenshot functionality is added to provide improved visual analysis. We added atomic distance analysis functionality to assess crystalline defects. We improved visualization capabilities by adding high level cut function definitions. Discovered bugs are fixed and small performance optimizations are made. © 2015 Elsevier B.V. All rights reserved.
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    Low-temperature phase transitions in TlGaS2 layer crystals
    (Pergamon Press, 1993) Aydınlı, Atilla; Ellialtioǧlu, R.; Allakhverdiev, K. R.; Ellialtioǧlu, S.; Gasanly, N. M.
    Polarized Raman scattering spectra of TlGaS2 layer crystals have been studied for the first time as a function of temperature between 8.5 and 295 K. No evidence for a soft mode behaviour has been found. The anomalies observed in the temperature dependence of low- and high-frequency phonon modes at ∼ 250 and ∼ 180 K, respectively, are explained as due to the phase transitions. It is supposed that the phase transitions are caused by the deformation of structural complexes GaS4, rather than by slippage of Tl atom channels in [110] and [110] directions, which is mainly responsible for the appearance of the low-temperature ferroelectric phase transitions in other representatives of TlBX2 layer compounds. © 1993.
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    Low-temperature photoluminescence spectra of TlInxGa1-xS2 layer mixed crystals
    (Pergamon Press, 1995) Allakhverdiev, K. R.; Gasanly, N. M.; Aydınlı, Atilla
    Low-temperature photoluminescence spectra of TlInS2, TlIn0.95Ga0.05S2 and TlIn0.8Ga0.2S2 layer crystals were studied in the temperature range 14-220 K. The temperature dependencies of bands 2.374 eV (A), 2.570 eV (E) and 2.576 eV (F) for TlInS2 are interpreted by supposing that the crystal undergoes structural phase transitions. Band A is considered to come from a donor-acceptor recombination channel. © 1995.
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    Polar Policryps diffractive structures generate cylindrical vector beams
    (American Institute of Physics Inc., 2015) Alj, D.; Paladugu, S.; Volpe, G.; Caputo, R.; Umeton, C.
    Local shaping of the polarization state of a light beam is appealing for a number of applications. This can be achieved by employing devices containing birefringent materials. In this article, we present one such enables converting a uniformly circularly polarized beam into a cylindrical vector beam (CVB). This device has been fabricated by exploiting the POLICRYPS (POlymer-LIquid CRYstals-Polymer-Slices) photocuring technique. It is a liquid-crystal-based optical diffraction grating featuring polar symmetry of the director alignment. We have characterized the resulting CVB profile and polarization for the cases of left and right circularly polarized incoming beams.
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    Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb
    (Institute of Physics Publishing Ltd., 2016) Çakan, A.; Sevik, C.; Bulutay, C.
    The properties of a semiconductor are drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their electronic band structure and deformation potentials subject to various strains based on hybrid density functional theory. Guided by these first-principles results, we develop strain-compliant local pseudopotentials for use in the empirical pseudopotential method (EPM). We demonstrate that the newly proposed empirical pseudopotentials perform well close to band edges and under anisotropic crystal deformations. Using the EPM, we explore the heavy hole-light hole mixing characteristics under different stress directions, which may be useful in manipulating their transport properties and optical selection rules. The very low 5 Ry cutoff targeted in the generated pseudopotentials paves the way for large-scale EPM-based electronic structure computations involving these lattice mismatched constituents.
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    The tight-binding approach to the corundum-structure d compounds
    (Institute of Physics Publishing Ltd., 1994) Ivanov, V. A.
    The analysis of electronic structures has been carried out for the transition-metal compounds showing the corundum-type crystal symmetry using the suggested tight-binding method for interacting bands. With the self-consistent field approximation, the branches of the electronic spectra and energy gaps have been analytically calculated. The role of the electron correlations was found to be decisive for the dielectrization of spectra for which no additional assumptions, e.g. the existence of spin- or charge-density waves, was necessary. The data obtained provide an explanation for the appearance of the insulator state in such compounds as Ti2O3, V2O 3, Cr2O3, alpha -Mn2O3 and alpha -Fe2O3. The calculated values of band gaps agree reasonably with the experimental data available. The Peierls problem is solved for the corundum-structure d compounds.
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    A tool for pattern information extraction and defect quantification from crystal structures
    (Elsevier, 2015) Okuyan, E.; Okuyan, E.
    In this paper, we present a revised version of BilKristal 2.0 tool. We added defect quantification functionality to assess crystalline defects. We improved visualization capabilities by adding transparency support and runtime visibility sorting. Discovered bugs are fixed and small performance optimizations are made. New version program summary Program title: BilKristal 3.0 Catalogue identifier: ADYU-v3-0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYU-v3-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1868 923 No. of bytes in distributed program, including test data, etc.: 8854 507 Distribution format: tar.gz Programming language: C, C++, Microsoft.NET Framework 2.0 and OpenGL Libraries. Computer: Personal Computers with Windows operating system. Operating system: Windows XP or higher. RAM: 20-60 Megabytes. Classification: 8. Catalogue identifier of previous version: ADYU-v2-0 Journal reference of previous version: Comput. Phys. Comm. 185 (2014) 442 External routines: Microsoft.NET Framework 2.0. For the visualization tool, graphics card driver should also support OpenGL. Does the new version supersede the previous version?: Yes Nature of problem: Determining the crystal structure parameters of a material is a very important issue in crystallography. Knowing the crystal structure parameters helps the understanding of the physical behavior of material. For complex structures, particularly for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be very hard. Solution method: The tool extracts crystal parameters such as primitive vectors, basis vectors and identifies the space group from atomic coordinates of crystal structures. Reasons for new version: Additional features, Compatibility issues with newer development environments, Performance optimizations, Minor bug corrections. Summary of revisions:Defect quantification capability is added. The tool can process the imperfect crystal structures, finds and quantifies the crystalline defects. The tool is capable of finding positional defects, vacancy defects, substitutional impurities and interstitial impurities. The algorithms presented in [3] are used for defect quantification implementation.Transparency support is added to the visualization tool. Users are now allowed to set the transparency of each atom type individually.Runtime visibility sorting functionality is added to facilitate correct transparency computations.Visual Studio 2012 support is added. Visual Studio 2012 specific project files are created and the project is tested with this development environment.In visualization tool, an unused log file was created. This issue is corrected.In visualization tool, some OpenGL calls which are executed at every draw are changed to be executed only when they are needed, improving the visualization performance.Restrictions: Assumptions are explained in [1,2]. However, none of them can be considered as a restriction onto the complexity of the problem. Running time: The tool was able to process input files with more than a million atoms in less than 20 s on a PC with an Athlon quad-core CPU at 3.2 GHz using the default parameter values. References: [1] Erhan Okuyan, Ugur Güdükbay, Oguz Gülseren, Pattern information extraction from crystal structures, Comput. Phys. Comm. 176 (2007) 486. [2] Erhan Okuyan, Ugur Güdükbay, BilKristal 2.0: A tool for pattern information extraction from crystal structures, Comput. Phys. Comm. 185 (2014) 442. [3] Erhan Okuyan, Ugur Güdükbay, Ceyhun Bulutay, Karl-Heinz Heinig, MaterialVis: material visualization tool using direct volume and surface rendering techniques, J. Mol. Graphics Model. 50201450-60. © 2014 The Authors.