Modelling, theory and the use of sophisticated computational tools have the potential to represent a substantial cost and time saving for R&D. The development of high speed computer architectures is finally allowing the ordinary use of accurate methods for calculating the structural, thermodynamic, vibrational and electronic properties of semiconductors and their heterostructures.
This IOP sponsored workshop, a follow up from the event in Manchester in 2008, will run for three days, with the objective of bringing together UK and international leading experts in the field of theory of group IV, III-V and II-VI semiconductors together with postdocs and students in their early stages who will benefit from an introduction to a very vast field at this influential point in their careers.
The introductory day (13th January) is a training event intended specifically for PhD students at the beginning of their studies, with high level lectures on the most used methodologies in the field.
The lectures will be given by :
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Max Migliorato (University of Manchester), "Empirical Potential Methods and Strain in Atomistic Simulations" |
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Matt Probert (University of York), "ab initio Calculations of structural and electronic properties of Semiconductors" |
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Marco Califano (University of Leeds), "Empirical Methods for Bandstructure Calculations" |
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David Whittaker (University of Sheffield), "Photonic Structures" |
Invited, contributed talks and poster presentations will take place on day 2 and 3 (14th -15th January), together with software presentations, tutorials and hands-on sessions to train young and older researchers alike in the use of existing software packages, which will include Castep (DFT).
Invited presentations will be given by the following keynote speakers:
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John Robertson (University of Cambridge), band gaps & defects |
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Risto Nieminen (Helsinki University of Technology Finland), Nanotubes |
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Rex Godby (University of York), Excited States & Transport |
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Eoin O'Reilly (Tyndall Institute Cork Republic of Ireland), III-Nitride Semiconductors |
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Stewart Clark (University of Durham), Hybrid functionals in Density Functional Theory |
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For complete abstract book click here!
10.00 Empirical Potential Methods and Strain in Atomistic Simulations
Max Migliorato (University of Manchester)
11.30 ab initio Calculations of structural and electronic properties of Semiconductors
Matt Probert (University of York)
1.00 Lunch
2.30 Empirical Methods for Bandstructure Calculations
Marco Califano (University of Leeds)
4.00 Photonic Structures
David Whittaker (University of Sheffield)
Thursday 14th January 2010
9-10.00 coffee and registration
10.00 Opening remarks (Matt Probert - University of York)
10.05 Invited: Exchange-correlation functionals in density functional theory
Stewart Clark (University of Durham)
10.40 Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
Albert Bartók-Pártay (University of Cambridge, UK)
11.00 First-principles calculation of carrier scattering by substitutional carbon in silicon
M.P. Vaughan (Tyndall National Institute, Cork, Ireland)
11.20 Defect Chemistry of CuGaS2: A Hybrid DFT Study
C. Bailey (STFC, Daresbury Laboratory, Cheshire, UK)
11.40 Atomic and electronic properties of pristine and hydrogen-passivated graphene
A. Z. AlZahrani (University of Exeter, UK)
12.00 Materials discovery with ab initio high throughput calculations
Gerhard Goldbeck-Wood (Accelrys Ltd UK)
12.45 working Lunch, Networking, Posters
13.00-15.00 Materials Studio & Quantumwise tutorials
15.00 Invited: Use of the tight-binding method for calculation of effects of localised perturbations in semiconductors
Eoin O'Reilly (Tyndall Institute Cork Republic of Ireland)
15.35 DFTB+ and structured isoelectronic impurities
B. Hourahine (University of Strathclyde,
UK)
15.55 Invited:
Vacancies in transparent
conducting oxide semiconductors
Risto Nieminen (Helsinki University of Technology Finland)
16.30 coffee Break
17.00 Excitonic properties of single photon sources based on wurtzite quantum dots
S. Tomić (STFC Daresbury Laboratory, Cheshire, UK)
17.20 A path integral quantum Monte Carlo study of quantum rings
P. G. McDonald (Heriot Watt University, UK)
17.40 Model of the Coherent Magneto-Optical Dynamics in a Single Chiral Carbon Nanotube
G. Slavcheva (Imperial College London, UK)
18.00 2-Band effective mass calculation of the few-electron states in semiconducting carbon nanotube quantum dots
M. Roy (University of Leicester, UK)
18.20 Break for Social Dinner (8pm)
9-9.30 Registration
9.35 Invited: Ab Initio Electronic Structure and Quantum Transport in Semiconductors and Nanostructures
Rex Godby (University of York)
10.10 Adsorption of Nickel atoms on MgO (001) surface at Different Sites using Ab-initio Calculations
K. Benyahia (SINTEF, Oslo, Norway)
10.30 Theoretical study of the InSb(001)c(8x2) reconstructed surface and PTCDA molecules on it
L. Kantorovich (King’s College London, UK)
10.50 Coffee
11.20 Monotonic evolution of the optical properties in the transition from three- to quasi-two-dimensional quantum confinement in InAs nanorods
T. Puangmali (University of Leeds, UK)
11.40 Theoretical Investigation of Optical Properties of Novel Site Controlled quantum Dots
S.B. Healy (Tyndall National Institute, Cork, Ireland)
12.00 Modeling of nanoelectronic devices
Anders Blom (QuantumWise-Copenhagen, Denmark)
12.45 working Lunch, Networking, Hands on Sessions and Posters
14.00 SigmaSim: efficient and user-friendly one-dimensional simulator for semiconductor devices
Sidi Ould Saad Hamady (LMOPS - Université Paul Verlaine – Metz France)
14.20 TiberCAD: a multiscale/multiphysics simulation tool for optoelectronic properties of novel devices
G. Penazzi (University of Rome “Tor Vergata”,
Italy)
14.40
G. Isić (University of Leeds, UK)
15.00 Predictive Microscopic Approach to Transport in THz Quantum Cascade Lasers
M.F. Pereira (Sheffield Hallam University, UK)
15.20 From ab initio properties of the Si-SiO2 interface, to electrical characteristics of metal-oxide-semiconductor devices
S. Markov (University of Glasgow, UK)
15.40 Invited: Calculations of Defects in Semiconductors and Insulators by the Screened Exchange Hybrid Functional
John Robertson (University of Cambridge, UK)
16.15 Concluding remarks from the workshop chairs
16.30 End
| Density Functional Theory Calculations |
| Tight Binding, Pseudopotential and Effective Mass Models for Electronic Structure |
| Empirical Potential Methods for Calculation of Structural Properties |
| Optical and Transport Properties of Quantum Nanostructures including Colloidals and Nanotubes |
| Dilute Magnetic Semiconductors |
| Graphene |
| Laser Devices |
| Photonic Structures |
| Electronic Devices |
| Marco Califano (University of Leeds), empirical pseudopotentials |
| Jacob Gavartin (Accelrys Ltd, Cambridge), devices |
| Stanko Tomic (STFC Daresbury Laboratory), effective mass methods |
| Gabi Slavcheva (Imperial College London), theory |
| Matt Probert (University of York) |
| Max Migliorato (University of Manchester) |
| Abstract Deadline: 20th November 2009 (extended to the 27th November) |
| Notification of Acceptance: 4th December 2009 |
