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Polydisciplinary Faculty I BN Z OHR U NIVERSITY O UARZAZATE, M OROCCO

Polydisciplinary Faculty I BN Z OHR U NIVERSITY O UARZAZATE, M OROCCO. S URFACE AND I NTERFACE E FFECTS ON THE E LECTRICAL AND O PTICAL P ROPERTIES OF B aTiO 3 Single Crystals and Ultrathin Films Institute of Applied Photophysics U NIVERSITY OF T ECHNOLOGY D RESDEN, G ERMANY.

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Polydisciplinary Faculty I BN Z OHR U NIVERSITY O UARZAZATE, M OROCCO

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  1. Polydisciplinary Faculty IBN ZOHR UNIVERSITY OUARZAZATE, MOROCCO SURFACE AND INTERFACE EFFECTS ON THE ELECTRICAL AND OPTICAL PROPERTIES OF BaTiO3 Single Crystals and Ultrathin Films Institute of Applied Photophysics UNIVERSITY OF TECHNOLOGY DRESDEN, GERMANY H. Chaib PolydisciplinaryFacultyofOuarzazate

  2. Introduction Aspect of the Work Theoretical Studied Material BaTiO3 • Material Interest • Technological Applications • Physical Properties • Piezoelectric • Ferroelectric, Dielectric • Optic, Electro-optic • Photorefractive • Aim of the Work • Electrical and Optical Properties • Considered Magnitudes • Crystalline Deformations • Electronic Polarizabilities • Spontaneous Ionic Shifts • Static Effective Charges

  3. Z*[1,2]  3 3 Ba  +1.437 Ba Ps Ti  +2.063 Ti 1 2 2 1 Ox  -1.200 Ox 1 1 1 2 2 1 2 2 Oy  -1.200 Oy Oz  -1.100 Oz 3 3 3 3 Generalities Structural Properties of BaTiO3 Unit Cell in the Cubic Phase Unit Cell in the Tetragonal Phase [1] A. Toumanari, Ph.D. Thesis, University of Agadir, Morocco 1999. [2] K. Nakamura and W. Kinase, J. Phys. Soc. Jpn. 61, 2114 (1992).

  4. Generalities Experimental Values at Room Temperature Spontaneous Ionic Shifts:s3(Ti) = 0.05 Å s3(Ox, Oy) =-0.05 Å s3(Oz) =-0.09 Å Spontaneous Polarization:[1]Pspn =0.28 C/m2 Refractive Indices:[2]no =2.398 ne =2.312 [1] R. S. Cudney, J. Fousek, M. Zgonik, and P. Gunter, Appl. Phys. Lett. 63, 3399 (1993). [2] A. R. Johnston and J. M. Weingart, J. Opt. Soc. Am. 55, 828 (1965).

  5. Model Bases of the Model MICROSCOPIC MODEL Orbital Approximation Dipole-dipole Approximation

  6. Model Description of the Model Orbital Approximation Dipole-dipole Approximation To Calculate the Local Electric Field and then the Polarization of Each Unit Cell Spontaneous Polarization and Refractive Indices To Express the: Electronic Polarizabilities as Function of the Local Field

  7. Model Equations Orbital Approximation Dipole-dipole Approximation Lorentz Relation The Quantum Mechanical Variation Method Dielectric Polarization Spontaneous Polarization Refractive Indices

  8. Equations to Solve Spontaneous Polarization Refractive Indices

  9. Application Porting Application characteristics: * written in fortran f77; * uses OpenMP for parallelization; * generates more than 30 of temporary and output files. Problems for porting the application on the grid: * difficulties in compiling it with OpenMP option; * difficulties in importing the output files (more than 30). Solutions: * upgrading and compiling it with gfortran; * creating a script for compressing the output files in a single zippzd file before importing it.

  10. Jdl file Type = "Job"; JobType = "Normal"; Executable = "/bin/sh"; Arguments = "job.sh"; StdOutput = "aq.out"; StdError = "aq.err"; InputSandbox = {"aq.exe","job.sh"}; OutputSandbox = {"aq.out","aq.err","aq.tar.gz"};

  11. Script (job.sh file) chmod 755 aq.exe echo “Starting the execution..." date ./aq.exe > aq.out date tar -cvzfaq.tar.gz *.dat echo “End of execution.";

  12. Results and perspectives Reduction the time of execution: * run the application in parallel over 24 cores; * the time of execution is reduced almost 24 times. Perspective: * running the application over 100 cores.

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