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11زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Polydisciplinary Faculty Polydisciplinary Faculty IIBN BN ZZOHR OHR UUNIVERSITYNIVERSITY
OOUARZAZATE, UARZAZATE, MMOROCCOOROCCO
SSURFACE AND URFACE AND IINTERFACE NTERFACE EEFFECTS ONFFECTS ON
THETHE E ELECTRICAL AND LECTRICAL AND OOPTICAL PTICAL PPROPERTIES OF ROPERTIES OF BBaTiOaTiO33
Single Crystals and Ultrathin FilmsSingle Crystals and Ultrathin Films
Institute of Applied PhotophysicsInstitute of Applied PhotophysicsUUNIVERSITY OF NIVERSITY OF TTECHNOLOGYECHNOLOGY
DDRESDEN, RESDEN, GGERMANYERMANY
H. ChaibH. ChaibPolydisciplinary Faculty of OuarzazatePolydisciplinary Faculty of Ouarzazate
22زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
IntroductionIntroduction
Aim of the WorkAim of the Work
• Electrical and Optical PropertiesElectrical and Optical Properties
Considered MagnitudesConsidered Magnitudes
• Crystalline DeformationsCrystalline Deformations
• Electronic PolarizabilitiesElectronic Polarizabilities
• Spontaneous Ionic ShiftsSpontaneous Ionic Shifts
• Static Effective ChargesStatic Effective Charges
Material InterestMaterial Interest
• Technological ApplicationsTechnological Applications
Physical PropertiesPhysical Properties
• PiezoelectricPiezoelectric
• Ferroelectric, DielectricFerroelectric, Dielectric
• Optic, Electro-opticOptic, Electro-optic
• PhotorefractivePhotorefractive
Aspect of the WorkAspect of the Work
TheoreticalTheoretical
Studied MaterialStudied Material
BaTiOBaTiO33
33زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Unit Cell in the Cubic PhaseUnit Cell in the Cubic Phase Unit Cell in the Tetragonal PhaseUnit Cell in the Tetragonal Phase
[1][1] A. Toumanari, Ph.D. Thesis, University of Agadir, Morocco 1999.A. Toumanari, Ph.D. Thesis, University of Agadir, Morocco 1999.[2][2] K. Nakamura and W. Kinase, K. Nakamura and W. Kinase, J. Phys. Soc. JpnJ. Phys. Soc. Jpn. . 6161, 2114 (1992)., 2114 (1992).
GeneralitiesGeneralities
Structural Properties of BaTiOStructural Properties of BaTiO33
3
2
1
2
1
3
Ba
Ox
Ti
Oy
Oz
1
2
3
Ba +1.437
Ox -1.200
Ti +2.063
Oy -1.200
Oz -1.100
1
2
3
3
1
1
3
22
Ps
Z*[1,2]
44زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
GeneralitiesGeneralities
Experimental Values at Room TemperatureExperimental Values at Room Temperature
Spontaneous Ionic Shifts:Spontaneous Ionic Shifts: ss33(Ti) = (Ti) = 0.05 Å0.05 Å
ss33(O(Oxx, O, Oyy) =) = -0.05 Å-0.05 Å
ss33(O(Ozz) =) = -0.09 Å-0.09 Å
Spontaneous PolarizationSpontaneous Polarization::[1][1] PPspnspn = = 0.28 C/m0.28 C/m22
Refractive IndicesRefractive Indices::[2][2] nnoo = = 2.3982.398
nnee = = 2.3122.312
[1][1] R. S. Cudney, J. Fousek, M. Zgonik, and P. Gunter, R. S. Cudney, J. Fousek, M. Zgonik, and P. Gunter, Appl. Phys. LettAppl. Phys. Lett. . 6363, 3399 (1993)., 3399 (1993).[2][2] A. R. Johnston and J. M. Weingart, A. R. Johnston and J. M. Weingart, J. Opt. Soc. AmJ. Opt. Soc. Am. . 5555, 828 (1965)., 828 (1965).
55زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
MICROSCOPIC MODELMICROSCOPIC MODEL
Orbital ApproximationOrbital Approximation Dipole-dipole ApproximationDipole-dipole Approximation
ModelModel
Bases of the ModelBases of the Model
66زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Orbital ApproximationOrbital Approximation Dipole-dipole ApproximationDipole-dipole Approximation
To Express the:To Express the:Electronic PolarizabilitiesElectronic Polarizabilities
as Function of the Local Fieldas Function of the Local Field
To Calculate the Local Electric Field To Calculate the Local Electric Field and thenand then
the Polarization of Each Unit Cellthe Polarization of Each Unit Cell
Spontaneous PolarizationSpontaneous Polarizationandand
Refractive IndicesRefractive Indices
ModelModel
Description of the ModelDescription of the Model
77زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Orbital ApproximationOrbital Approximation Dipole-dipole ApproximationDipole-dipole Approximation
EEEEEEp ~~~e EEEEEEp ~~~e
The Quantum Mechanical The Quantum Mechanical Variation MethodVariation Method
The Quantum Mechanical The Quantum Mechanical Variation MethodVariation Method
Dielectric Dielectric PolarizationPolarizationDielectric Dielectric
PolarizationPolarization
SpontaneousSpontaneousPolarizationPolarization
SpontaneousSpontaneousPolarizationPolarization
RefractiveRefractiveIndicesIndices
RefractiveRefractiveIndicesIndices
Lorentz RelationLorentz Relation
ModelModel
EquationsEquations
cav
5
2extloc 3
Er
prrrpEE
i i
iiiii cav
5
2extloc 3
Er
prrrpEE
i i
iiiii
88زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Equations to SolveEquations to Solve
)(=)()(~~loc~,~
,~
3
1=
5
1=
nik
mjl
mnjikl
mlj
QES )(=)()(~~loc~,~
,~
3
1=
5
1=
nik
mjl
mnjikl
mlj
QES
lkl
mjlmn
jiklmlj E
ES
=)(
)( opt
~loc~,~
,*
~
3
1=
5
1=lk
l
mjlmn
jiklmlj E
ES
=)(
)( opt
~loc~,~
,*
~
3
1=
5
1=
Spontaneous PolarizationSpontaneous Polarization
Refractive IndicesRefractive Indices
99زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Application PortingApplication Porting
Application characteristics:Application characteristics:* written in fortran f77;* written in fortran f77;* uses OpenMP for parallelization;* uses OpenMP for parallelization;* generates more than 30 of temporary and output files.* generates more than 30 of temporary and output files.
Problems for porting the application on the grid:Problems for porting the application on the grid:* difficulties in compiling it with OpenMP option;* difficulties in compiling it with OpenMP option;* difficulties in importing the output files (more than 30).* difficulties in importing the output files (more than 30).
Solutions:Solutions:* upgrading and compiling it with gfortran;* upgrading and compiling it with gfortran;* creating a script for compressing the output files in a single * creating a script for compressing the output files in a single
zippzd file before importing it.zippzd file before importing it.
1010زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Jdl fileJdl file
Type = "Job";Type = "Job";JobType = "Normal";JobType = "Normal";Executable = "/bin/sh";Executable = "/bin/sh";Arguments = "job.sh";Arguments = "job.sh";StdOutput = "aq.out";StdOutput = "aq.out";StdError = "aq.err";StdError = "aq.err";InputSandbox = {"aq.exe","job.sh"};InputSandbox = {"aq.exe","job.sh"};OutputSandbox = OutputSandbox = {"aq.out","aq.err","aq.tar.gz"};{"aq.out","aq.err","aq.tar.gz"};
1111زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Script (job.sh file)Script (job.sh file)
chmod 755 aq.exechmod 755 aq.exeecho “Starting the execution..."echo “Starting the execution..."datedate./aq.exe > aq.out./aq.exe > aq.outdatedatetar -cvzf aq.tar.gz *.dattar -cvzf aq.tar.gz *.datecho “End of execution.";echo “End of execution.";
1212زهرزهرابنابنجامعةجامعةأكاديرأكاديرIBN ZOHR UNIVERSITY ~ AGADIRIBN ZOHR UNIVERSITY ~ AGADIR
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ددالتكنولوجياالتكنولوجياجامعةجامعةرسدنرسدن
UNIVERSITY OF TECHNOLOGY ~ DRESDENUNIVERSITY OF TECHNOLOGY ~ DRESDEN
Results and perspectivesResults and perspectives
Reduction the time of execution:Reduction the time of execution:* run the application in parallel over 24 cores;* run the application in parallel over 24 cores;* the time of execution is reduced almost 24 times.* the time of execution is reduced almost 24 times.
Perspective:Perspective:* running the application over 100 cores.* running the application over 100 cores.