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Education and Research in Jordan, Education and Research in Jordan, Challenges & Outlook Challenges & Outlook Bothina Hamad , Ph.D. Physics Department University of Jordan MCC, August, 3 MCC, August, 3 rd, rd, , 2006 , 2006

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Education and Research in Jordan, Challenges & Outlook. Bothina Hamad , Ph.D. Physics Department University of Jordan. MCC, August, 3 rd, , 2006. Jordan: A Quick Introduction. Population: About 5.25 Millions Famous sites : Petra : 3 hours south Amman - PowerPoint PPT Presentation

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Page 1: Education and Research in Jordan, Challenges & Outlook

Education and Research in Jordan,Education and Research in Jordan,Challenges & OutlookChallenges & Outlook

Bothina Hamad , Ph.D.Physics Department

University of Jordan

MCC, August, 3MCC, August, 3rd, rd, , 2006, 2006

Page 2: Education and Research in Jordan, Challenges & Outlook
Page 3: Education and Research in Jordan, Challenges & Outlook
Page 4: Education and Research in Jordan, Challenges & Outlook

Jordan: A Quick IntroductionJordan: A Quick Introduction Population:Population: About 5.25 Millions About 5.25 Millions

Famous sitesFamous sites :: PetraPetra : 3 hours south Amman : 3 hours south Amman Wadi RumWadi Rum : 4 hours south Amman : 4 hours south Amman AqabaAqaba : 4 hours south Amman : 4 hours south Amman Jerash Jerash : 1 hour north Amman : 1 hour north Amman

Climate: Climate: Special climate, cool for most Special climate, cool for most summer days and rainy in the winter time with summer days and rainy in the winter time with many spectacular sunny days. many spectacular sunny days.

Language:Language: Arabic is the official language. Arabic is the official language. English is the second language and is spoken English is the second language and is spoken throughout the country.throughout the country.

Page 5: Education and Research in Jordan, Challenges & Outlook

Education In Jordan Education In Jordan Education is one of the most important things that the Education is one of the most important things that the

Jordanian government and people care about.Jordanian government and people care about. Jordanian people believe strongly in Education and they Jordanian people believe strongly in Education and they

think that is the key for the future. think that is the key for the future. Most of the Jordanians would do anything to send their Most of the Jordanians would do anything to send their

kids to school and then off to the universities. kids to school and then off to the universities. The Education system in Jordan is one of the best The Education system in Jordan is one of the best

systems in the Middle East region. It concentrates a lot systems in the Middle East region. It concentrates a lot on the person and it tries to take care of the children to on the person and it tries to take care of the children to put them on the right start. put them on the right start.

Page 6: Education and Research in Jordan, Challenges & Outlook

Higher EducationHigher Education Eight public universities with Eight public universities with 80,000 80,000 students.students.

Twelve private universities with Twelve private universities with 30,00030,000 students. students.

Twenty one community colleges with Twenty one community colleges with 29,000 29,000 students.students.

25%25% of total recurrent costs are recovered in the public sector. of total recurrent costs are recovered in the public sector. Spending on education relative to Spending on education relative to GNPGNP is is greatestgreatest in the Arab in the Arab

world.world. 1/3 1/3 of educational expenditure is given to of educational expenditure is given to higher education.higher education.

Page 7: Education and Research in Jordan, Challenges & Outlook

• Jordan University

• Yarmouk University

• Science & technology University

•Al Al-Bayt University

• Heshemea University

• Al Balqa University

•Mu’uta University

•Ma’an University

Page 8: Education and Research in Jordan, Challenges & Outlook

The University of JordanThe University of Jordan

Competence & ExcellenceCompetence & Excellence

Page 9: Education and Research in Jordan, Challenges & Outlook
Page 10: Education and Research in Jordan, Challenges & Outlook

UJ in Brief :UJ in Brief : Established inEstablished in 19621962, UJ , UJ is the leading and the oldest institution of is the leading and the oldest institution of

higher education in Jordan. It is often referred to as the “higher education in Jordan. It is often referred to as the “mothermother” ” university. university.

UJ started with the Faculty of Arts withUJ started with the Faculty of Arts with 167167 students enrolled &students enrolled & 55 faculty members. faculty members.

Today, it hasToday, it has 1818 academic faculties,academic faculties, two deanshipstwo deanships (research and (research and student affairs),student affairs), 1111 centerscenters, and many other facilities, including an , and many other facilities, including an excellent library. The number of faculty members stands at aboutexcellent library. The number of faculty members stands at about 12001200 at present. at present.

It has a student population, at both the graduate and undergraduate It has a student population, at both the graduate and undergraduate levels, of aboutlevels, of about 38,00038,000. Undergraduate students:. Undergraduate students: 34,000 34,000 && Graduate Graduate students:students: 4,0004,000. .

UJ began with the year system. InUJ began with the year system. In 1972-73 1972-73 it switched to the credit-it switched to the credit-hour system. It was the first in the Arab-World to do so. The faculties hour system. It was the first in the Arab-World to do so. The faculties of Medicine, and Dentistry are the only exceptions. of Medicine, and Dentistry are the only exceptions.

Page 11: Education and Research in Jordan, Challenges & Outlook

LocationLocation It is located in It is located in Amman Amman (the white city), the capital (the white city), the capital

of Jordan, a city of about of Jordan, a city of about 2 million2 million people. Like people. Like Rome, originally established on Rome, originally established on 7 hills7 hills. .

Amman

Page 12: Education and Research in Jordan, Challenges & Outlook

One-Campus UniversityOne-Campus University

UJ prides itself on the beauty of its one-UJ prides itself on the beauty of its one-campus university. Nestled on a spacious campus university. Nestled on a spacious area of 120 Ha (1,200 dunums) , the area of 120 Ha (1,200 dunums) , the landscape is composed of flat ground and landscape is composed of flat ground and mild slopes covered with evergreen pines, mild slopes covered with evergreen pines, elms and olive trees. elms and olive trees.

Page 13: Education and Research in Jordan, Challenges & Outlook

StatusStatus

UJ is a “public” university: it is semi-UJ is a “public” university: it is semi-independent, neither totally state-run or independent, neither totally state-run or supported, nor privately endowed or supported, nor privately endowed or invested. invested.

UJ is, at once, national, regional, and UJ is, at once, national, regional, and

international.international.

Page 14: Education and Research in Jordan, Challenges & Outlook

Undergraduate Programs 1. Regular Program: the Unified Coordination

Admission Bureau: coordinates general admission for all public universities in the Kingdom according to the regulations of the Higher Education Council.

2. Parallel Program: for students with non-Jordanian nationalities/certificates, or for the students who were not accepted through the Regular Program.

Page 15: Education and Research in Jordan, Challenges & Outlook

1.1. Masters Program:Masters Program:There are two tracks for the Master's degree (36 credit hours):There are two tracks for the Master's degree (36 credit hours): Non-thesis track, in which students must pass a comprehensive exam Non-thesis track, in which students must pass a comprehensive exam

after successfully finishing the courses required by the program's after successfully finishing the courses required by the program's Study Plan.Study Plan.

   Master's thesis track: requires the student, in addition to successfully Master's thesis track: requires the student, in addition to successfully

finishing the courses required by the Study Plan, to conduct finishing the courses required by the Study Plan, to conduct research, and subsequently submit and defend a Master's thesis.research, and subsequently submit and defend a Master's thesis.

The maximum period is 6 semesters in both tracks.The maximum period is 6 semesters in both tracks.

TOEFL is required.TOEFL is required.

Graduate Programs

Page 16: Education and Research in Jordan, Challenges & Outlook

2.2. Ph.D. Program:Ph.D. Program: Maximum of Maximum of 1010 semesters. semesters. 5454 credit hours ( credit hours (36 hours36 hours courses, courses, 18 hours18 hours thesis) thesis) Qualifying ExamQualifying Exam TOEFL RequiredTOEFL Required  

Graduate Programs

Page 17: Education and Research in Jordan, Challenges & Outlook

Faculty membersFaculty members

• The majority of the faculty members are USA and Europe graduates. Some are UJ graduates .

• They are chosen in standards of high merits.

Page 18: Education and Research in Jordan, Challenges & Outlook

Teaching dutiesTeaching duties

RankRank Hours per weekHours per week

Assistant ProfessorAssistant Professor

Associate ProfessorAssociate Professor

Full ProfessorFull Professor

12 hours12 hours

12 hours12 hours

9 hours9 hours

Page 19: Education and Research in Jordan, Challenges & Outlook

42 %

Distribution of Faculty Members at UJ

Humanities & Social Sciences

Scientific Faculties

58%

Page 20: Education and Research in Jordan, Challenges & Outlook

18%

82%

Male

Female

A) A) Overall Gender Distribution of Overall Gender Distribution of Faculty Members at UJFaculty Members at UJ

Page 21: Education and Research in Jordan, Challenges & Outlook

Students BodyStudents Body

UJ is proud of choosing the top students in UJ is proud of choosing the top students in Jordan with high academic achievement and Jordan with high academic achievement and excellence.excellence.

Strong international presence: more than Strong international presence: more than 7777

countries represented on campus, and over countries represented on campus, and over 12%12% are international students. are international students.

Diverse students: varieties from the country, Diverse students: varieties from the country, the region, and the globe. Gender, ethnic, race the region, and the globe. Gender, ethnic, race diversity.diversity.

Page 22: Education and Research in Jordan, Challenges & Outlook

40%

60%

Male

Female

A) Overall Gender Distribution of A) Overall Gender Distribution of Students at UJStudents at UJ

Page 23: Education and Research in Jordan, Challenges & Outlook

Scientific Faculties Humanities and Social Sciences

52% 48% 67% 33%

Male

Female

B) Gender Distribution of StudentsB) Gender Distribution of Students

Page 24: Education and Research in Jordan, Challenges & Outlook

56% 44%

Male

Female

Gender Distribution of Graduate Students at Gender Distribution of Graduate Students at UJUJ

Page 25: Education and Research in Jordan, Challenges & Outlook

Established in 1965 by departments of Mathematics, Physics, Chemistry and Biological Sciences with 112 students and 5 faculty members.

present student enrollment reached more than 2000 undergraduate as well as about 321 graduate students, and 121 faculty members.

In 1973, the Department of Geology was added .

Department of Computer Science in 1982 that becomes King Abdullah II School for Information Technology in 2000.

In 2002, the Mathematics department added an Actuarial science program.

In 2004, the Biology department added a Medical analysis program.

Faculty of Science

Page 26: Education and Research in Jordan, Challenges & Outlook

Physics DepartmentPhysics Department The Department has The Department has 26 Faculty26 Faculty members engaged in teaching of about members engaged in teaching of about 350 students350 students. .

Research in the Physics Department:Research in the Physics Department:Experimental Physics:Experimental Physics: •  •  NanoscienceNanoscience and nanotechnology and nanotechnology •  •  Material ScienceMaterial Science•  •  Solid StateSolid State•  •  Research in Medical ImagingResearch in Medical Imaging•  •  LaseLaserr SpectroscopySpectroscopy

Theoretical Physics:Theoretical Physics:•  •  Theory of Condensed Matter PhysicsTheory of Condensed Matter Physics: : (Bose-Einsten condensation, Quantum field (Bose-Einsten condensation, Quantum field

theory).theory). •  •  Computational PhysicsComputational Physics : : (Magnetism, catalysis)(Magnetism, catalysis)

Page 27: Education and Research in Jordan, Challenges & Outlook

Members of the Physics Department

Page 28: Education and Research in Jordan, Challenges & Outlook

Resources of FundsResources of Funds Deanship of scientific research.Deanship of scientific research. The higher council of science & technology.The higher council of science & technology. Mango center.Mango center.

HOWEVERHOWEVERThese resources are very SMALL as compared to These resources are very SMALL as compared to

the real need!the real need!

Most of the Jordanian scientists are depending Most of the Jordanian scientists are depending on external funds & external donations.on external funds & external donations.

Page 29: Education and Research in Jordan, Challenges & Outlook

Research Challenges at UJResearch Challenges at UJ Acute shortage of funds ( minor contribution from UJ).Acute shortage of funds ( minor contribution from UJ). Non-relevance of programs ( No funds from industry to Non-relevance of programs ( No funds from industry to

create motivated research projects ).create motivated research projects ). No grants resources to create Postdoc opportunities.No grants resources to create Postdoc opportunities. No resources for Ph.D. scholarships to have full time Ph.D. No resources for Ph.D. scholarships to have full time Ph.D.

students.students. No budget to invite scientists.No budget to invite scientists. Negligible resources for organizing conferences at UJ. Negligible resources for organizing conferences at UJ. A very small support for scientist’s contributions in A very small support for scientist’s contributions in

international conferences.international conferences.

Page 30: Education and Research in Jordan, Challenges & Outlook

My Group MembersMy Group Members Bothina Hamad (Assistant Prof.)Bothina Hamad (Assistant Prof.)

Hanan Sa’adi (M.Sc. Student)Hanan Sa’adi (M.Sc. Student) Bilal Al-Qasem (Ph.D. Student)Bilal Al-Qasem (Ph.D. Student) Ihsan Ereekat (Ph.D. Student)Ihsan Ereekat (Ph.D. Student)

Joining Soon:Joining Soon: Ashraf Fadous (M.Sc. Student)Ashraf Fadous (M.Sc. Student) Ziad Quda (M.Sc. Student)Ziad Quda (M.Sc. Student)

Condition:Condition:If I can find some external resources for computational power !!!!!If I can find some external resources for computational power !!!!!

Page 31: Education and Research in Jordan, Challenges & Outlook

4 P4 computers.4 P4 computers. 5 (64 AMD dual opterons) machines. 5 (64 AMD dual opterons) machines. A Donation from Alexander von Humboldt Foundation.A Donation from Alexander von Humboldt Foundation.

Problems:Problems: Difficulties in setting up the linux cluster.Difficulties in setting up the linux cluster. No cooling system.No cooling system. No UPS .No UPS .

Resources

Page 32: Education and Research in Jordan, Challenges & Outlook

Fields of InterestsFields of Interests

(1) Magnetism(1) Magnetism

Surface MagnetismSurface Magnetism Interlayer Exchange Interlayer Exchange CouplingCoupling

Semi-empiricalSemi-empiricalTB MethodTB Method

First Principle First Principle calculationscalculations

First Principle First Principle calculationscalculations

Page 33: Education and Research in Jordan, Challenges & Outlook

Fields of InterestsFields of Interests

(2) Structures and dynamics of transition metal surfaces

Surface Relaxation Phonons

DFT DFT calculationscalculations

DFT+ DFT+ InterpolationsInterpolations

Page 34: Education and Research in Jordan, Challenges & Outlook

(3) Catalysis(3) Catalysis Oxide formation and oxidation catalysis at transition metal surfaces (CO oxidation on transition-metal surfaces).Oxide formation and oxidation catalysis at transition metal surfaces (CO oxidation on transition-metal surfaces).

We have just startedWe have just started

  

Page 35: Education and Research in Jordan, Challenges & Outlook

(1) MAGNETISM(1) MAGNETISM(A) Magnetic structure of transition-metal (A) Magnetic structure of transition-metal

surfaces and interfacessurfaces and interfacesFe, Co & NiFe, Co & Ni are the only bulk ferromagnetic materials in are the only bulk ferromagnetic materials in

nature.nature.

Transition metalsTransition metals are are goodgood candidates for fabricating artificial candidates for fabricating artificial magnetic structures magnetic structures of materials that are paramagnetic in their bulk.

i.e. (i.e. (surfaces, overlayers & ultrathin films)

Page 36: Education and Research in Jordan, Challenges & Outlook

1. The decrease in the coordination number

2. The increase of the interatomic spacing .

3. The induction of magnetized neighboring atoms .

Magnetic structure of artificial structures is attributed to the following :

Density of states near Fermi level increases & satisfying Stoner criterion (J×n(Ef)>1) that gives rise to the appearance of magnetism.

Page 37: Education and Research in Jordan, Challenges & Outlook

Semi-empirical CalculationSemi-empirical Calculation

A self-consistent real-space tight-binding

method in the one-electron Hartree-Fock approximation of the Hubbard Hamiltonian is used to study the magnetic structure of transition metals in different structural forms. The Hubbard Hamiltonian can be written as:

Page 38: Education and Research in Jordan, Challenges & Outlook

ResultsResultsIron-Vanadium SystemsIron-Vanadium Systems

• Bulk vanadium is paramagnetic.

• V interfaces exhibit induced magnetism when they are brought in contact with magnetic materials.

• Low dimensional V monolayers exhibit appreciable local magnetic moments.

Page 39: Education and Research in Jordan, Challenges & Outlook

(i) Fe overlayers on vanadium semi-infinite surface:

Magnetic moments, in units of μB, for Fe overlayer on the semi-infinite

V(001).

(b) V overlayers on Fe semi-infinite surface:

Magnetic moments , in units of μB, for V overlayer on the semi-infinite

Fe(001).

Fe V S I I-1 I-2

1.52 -0.63 0.2 -0.03

V Fe S I I-1 I-2

-0.85 1.37 2.60 2.41

(ii)

Page 40: Education and Research in Jordan, Challenges & Outlook

Loc

al D

ensi

ty o

f Sta

tes

(

Stat

es/a

tom

. eV

)

V overlayer in V/Fe(001)Bulk V

Stoner Criterion J× n(Ef )> 1

Ef

Energy (eV)

J v=0.5 eV

Page 41: Education and Research in Jordan, Challenges & Outlook

The magnetic moment (in Bohr Magnetons) for surface V atoms and atoms of Mo sublayer in V/Mo(103) system.

High- index orientations (1) V/Mo (103)

V -0.34

V 0.93

Mo 0.04

Mo -0.1

Mo -0.01

Mo 0.03

V -0.34

V 0.93

Mo 0.04

Mo -0.1

Mo -0.01

Mo 0.03

Page 42: Education and Research in Jordan, Challenges & Outlook

The average magnetization ( in Bohr magnetons) for the V/Mo(10 k) stepped structures

Page 43: Education and Research in Jordan, Challenges & Outlook

(B) Interlayer Exchange Coupling(B) Interlayer Exchange Coupling

The interlayer exchange coupling (IEC) The interlayer exchange coupling (IEC) between magnetic layers separated by a non-between magnetic layers separated by a non-

magnetic spacer has attracted considerable magnetic spacer has attracted considerable interest due to their interesting properties such interest due to their interesting properties such as theas the oscillationoscillation between ferromagneticbetween ferromagnetic (FM)(FM) and antiferomagneticand antiferomagnetic (AF)(AF) coupling, and giantcoupling, and giant

magnetoresistance (GMR). magnetoresistance (GMR).

MagneticNon-Magnetic Spacer

Magnetic

FMFM AFAF

Still Magnetism

Page 44: Education and Research in Jordan, Challenges & Outlook

What `s GMR?What `s GMR?

GMR is the change in electrical resistance in response to an applied magnetic field .It was discovered that the application of a magnetic field to Fe/Cr multilayer resulted in a significant reduction of the electrical resistance of the multilayer.

Page 45: Education and Research in Jordan, Challenges & Outlook

GMR ApplicationsGMR Applications

Page 46: Education and Research in Jordan, Challenges & Outlook

A study of IEC of CoIrA study of IEC of CoIrn n SuperlatticesSuperlattices

In order to use such superlattices in GMR In order to use such superlattices in GMR applications and spin injection, the magnetic-applications and spin injection, the magnetic-nonmagnetic materials should have band nonmagnetic materials should have band structure matching. Cobalt-iridium (Co-Ir) structure matching. Cobalt-iridium (Co-Ir) system is an interesting system for studying system is an interesting system for studying the IEC due to the band matching between the the IEC due to the band matching between the two elements. Investigations are done using two elements. Investigations are done using FP-LAPW (WIEN2k).FP-LAPW (WIEN2k).

Page 47: Education and Research in Jordan, Challenges & Outlook

Co-spin up Ir

Page 48: Education and Research in Jordan, Challenges & Outlook

StructurStructuree

1st volume optimization1st volume optimization (constant c/a)(constant c/a)

cc//aa Ratio Ratio (constant volune)(constant volune)

2nd volume optimization2nd volume optimization

(constant c/a)(constant c/a)

The optimization procedure for the CoIrn supercells

CoIr1

CoIr2

Page 49: Education and Research in Jordan, Challenges & Outlook

Interlayer Exchange coupling (IEC)

d is the thickness of the spacer layer

total energies of FM & AF arrangements

&

Page 50: Education and Research in Jordan, Challenges & Outlook

LSDA

-20.0

-15.0

-10.0

-5.0

0.0

5.0

10.0

15.0

20.0

25.0

30.0

0.0 2.0 4.0 6.0 8.0 10.0 12.0 14.0 16.0

Ir Spacer Layer Thickness (Å)

Inte

rlaye

r Exc

hang

e C

oupl

ing

(meV

)IEC using LSDA

IEC Using LSDA

Page 51: Education and Research in Jordan, Challenges & Outlook

IEC using GGAIEC Using GGA

Page 52: Education and Research in Jordan, Challenges & Outlook

--The IEC flips from ferromagnetic to antiferromagnetic at 4.94 Å and 10.25 Å.

--The period of oscillation is found to be 5.31 Å for the LSDA as well as the GGA approximation in agreement with experiment.

Results

Page 53: Education and Research in Jordan, Challenges & Outlook

Co Ir1 Ir2 Ir3 Ir4 Ir5 Ir6 Ir7

0.97993 0.134

1.42499 0.026 0.026

1.65864 0.129 -0.079 0.129

1.67722 0.169 -0.046 -0.046 0.169

1.65462 0.127 -0.043 -0.020 -0.043 0.127

1.70254 0.135 -0.055 -0.001 -0.001 -0.055 0.135

1.69909 0.145 -0.045 -0.008 0.028 -0.008 -0.045 0.145

Magnetic moments (in Bohr magnetons) for each layer in the Co/Ir unit cell using GGA approximation. Results are shown for one Co layer on top of up to 7 Ir layers.

Page 54: Education and Research in Jordan, Challenges & Outlook

Magnetic moments (in Bohr magnetons) for each layer in the Co/Ir unit cell using LSDA approximation. Results are shown for one Co layer on top of up to 7 Ir layers.

Co Ir1 Ir2 Ir3 Ir4 Ir5 Ir6 Ir7

0.8888 0.110

1.26837 0.021 0.021

1.53664 0.114 -0.063 0.114

1.53591 0.136 -0.036 -0.036 0.136

1.51666 0.105 -0.035 -0.016 -0.035 0.105

1.57306 0.113 -0.041 0.000 0.000 -0.041 0.113

1.56612 0.117 -0.038 -0.006 0.021 -0.006 -0.038 0.117

Page 55: Education and Research in Jordan, Challenges & Outlook

GGA

0

0.2

0.4

0.6

0.8

1

1.2

1.4

1.6

1.8

0.0 2.0 4.0 6.0 8.0 10.0 12.0 14.0 16.0

Thickness of Ir Spacerlayers (Å)

Mag

netic

Mom

ent o

f Co

()

Magnetic moments on Co atoms in CoIrn multilayers as a function ofIr spacer layer using GGA calculations

Page 56: Education and Research in Jordan, Challenges & Outlook

CONCLUSIONSCONCLUSIONS of the IECof the IEC

We obtained an oscillatory behavior for the We obtained an oscillatory behavior for the interlayer exchange coupling with a period ofinterlayer exchange coupling with a period of 5.3 Å5.3 Å for bothfor both LSDALSDA as well asas well as GGAGGA. .

The induced magnetism exhibit an The induced magnetism exhibit an AFAF interlayer interlayer coupling in Ir spacer.coupling in Ir spacer.

The local magnetic moment on Co layers The local magnetic moment on Co layers increasesincreases as a function of spacer thickness until as a function of spacer thickness until it it saturatesaturate..

Page 57: Education and Research in Jordan, Challenges & Outlook

1. IEC energies are of the order of (0.1 to 1 meV) per unit cell, i.e., considerably smaller than the total energy of the system, this makes numerical convergence of the calculations a tedious problem.

2. Computational time increases rapidly with the size of the unit cell, which makes the investigation of long-period oscillations problematic.

Challenges

Page 58: Education and Research in Jordan, Challenges & Outlook

(2) Structural and Dynamical Properties of (2) Structural and Dynamical Properties of Ru(0001) surface Ru(0001) surface

Motivation:

The debate between theory and experiment about the first layer relaxation.

Experiment d12=-2%

Theory d12=-4%

Page 59: Education and Research in Jordan, Challenges & Outlook

Is this discrepancy due to:Is this discrepancy due to:

a temperature effect?a temperature effect?

surface vibrations that are approximated by surface vibrations that are approximated by bulk values in LEED calculations?bulk values in LEED calculations?

a defect in the DFT calculations?a defect in the DFT calculations?

Page 60: Education and Research in Jordan, Challenges & Outlook

2.2. Thorough DFT calculations of clean Ru(0001) surface Thorough DFT calculations of clean Ru(0001) surface with well-converged basis set & different XC functionals.with well-converged basis set & different XC functionals.

2. Test of the effect of vibrations on LEED 2. Test of the effect of vibrations on LEED Calculations.Calculations.

The recipe to resolve this dispute?

1.1. Molecular Dynamics Simulations to test the effect of Molecular Dynamics Simulations to test the effect of temperature (T > 0).temperature (T > 0).

Page 61: Education and Research in Jordan, Challenges & Outlook

1. Molecular Dynamics Simulations

Is it a temperature effect?

DFT calculations : T= 0K

LEED measurements :T=100K

A scheme using DFT combined with classical MD simulations is performed.

Page 62: Education and Research in Jordan, Challenges & Outlook

DFT CalculationsDFT Calculations 114 DFT energy points for Ru(0001) using:114 DFT energy points for Ru(0001) using: - WIEN2K (APW+lo)- WIEN2K (APW+lo) - GGA for functional- GGA for functional - Surface described by a supercell of 6 atomic layers & 13- Surface described by a supercell of 6 atomic layers & 13ÅÅ

vacuum.vacuum.

InterpolationInterpolation Using 2D Thin-Plate SplinesUsing 2D Thin-Plate Splines

Classical MD SimulationsClassical MD Simulations Using Velocity-Verlet methodUsing Velocity-Verlet method Time step : dt = 0.1f sTime step : dt = 0.1f s Total time : 50 ps Total time : 50 ps

Page 63: Education and Research in Jordan, Challenges & Outlook

Recipe:Recipe:Choose an initial point (structural configuration) defined by:Choose an initial point (structural configuration) defined by:(x, y) coordinates corresponding to the relaxation(d(x, y) coordinates corresponding to the relaxation(d1212 and d and d2323 of the 1of the 1stst and 2 and 2ndnd layers. layers.

d12

d23

Layer 1

Layer 2

Layer 3

Page 64: Education and Research in Jordan, Challenges & Outlook

Time step : dt = 0.1f sTime step : dt = 0.1f s Total time : 50 ps Total time : 50 ps

Structure 1(xi, yi), T

Interpolation(2D splines)

DFTEnergies

DFTEnergies

Force(Velocity-Verlet

Algorithm)(x, y) (vx, vy)

MD Simulations

U (Potential Energy)

Page 65: Education and Research in Jordan, Challenges & Outlook
Page 66: Education and Research in Jordan, Challenges & Outlook
Page 67: Education and Research in Jordan, Challenges & Outlook

Ru(0001), MD simulation

Page 68: Education and Research in Jordan, Challenges & Outlook

2. Test of the effect of vibrations on LEED 2. Test of the effect of vibrations on LEED CalculationsCalculations

A test of the effect of vibrations on the IV LEED curvesfor surfaces & compare with the effect of structure.

Page 69: Education and Research in Jordan, Challenges & Outlook

100 200 300 400 500 6000

200

400

600

800

1000 Beam (10)

V=0.08 Ao

-2 % -4 %

I(E)

Electron Energy (eV)

Page 70: Education and Research in Jordan, Challenges & Outlook

100 200 300 400 500 6000

200

400

600

800

1000

(10) Beam, d12= -4% Vibrational Amplitude

0.00 Ao

0.04 Ao

0.08 Ao

0.12 Ao

I(E

)

Electron Energy (eV)

No effect of vibration

Page 71: Education and Research in Jordan, Challenges & Outlook

3. Is it an XC Problem?3. Is it an XC Problem?

Functional Relaxation( %)

LDA

PW91

PBE

RPBE

- 4.0 -4.1

-4.0

-4.3

BUT, are these XC functional reliable for Ru surface??

Page 72: Education and Research in Jordan, Challenges & Outlook

L. Wang & D. Johnson, J. Phys. Chem.109, 23113 (2005)

Most probably our problem is related to the XC functional?!

Page 73: Education and Research in Jordan, Challenges & Outlook

OutlookOutlookWe are looking forward to achieve the following goals:We are looking forward to achieve the following goals: Establishing long-term collaborations with colleagues all over the world.Establishing long-term collaborations with colleagues all over the world. Looking for grants and Joint projects that help Jordanian scientists to Looking for grants and Joint projects that help Jordanian scientists to

cover Ph.D. scholarships, inviting scientists etc. cover Ph.D. scholarships, inviting scientists etc. Creating a program of exchange visits for the graduate students from Creating a program of exchange visits for the graduate students from

USA and Jordan.USA and Jordan. Searching for resources to organize conferences, workshops and summer Searching for resources to organize conferences, workshops and summer

schools at UJ.schools at UJ. Searching for possible CPU time slots in supercomputers centers to help Searching for possible CPU time slots in supercomputers centers to help

Jordanian scientists to peruse the state of the art research.Jordanian scientists to peruse the state of the art research.

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