Hot Topics
Recently Updated
- iprint with XP
Last modified: Sat Feb 6 21:58:13 GMT 2010 - iprint with Vista
Last modified: Sat Feb 6 21:56:40 GMT 2010 - Facilities
Last modified: Sat Feb 6 21:55:30 GMT 2010 - Joint Consultative Committee for Undergraduates (JCCU)
Last modified: Sat Feb 6 21:53:40 GMT 2010 - Building the cleanroom
Last modified: Sat Feb 6 21:52:22 GMT 2010
Personal Homepages
[ Quicklinks: Research Summary Current Research Projects Recent Publications D.Phil. Projects Available ]
Summary of Research Interests
My research lies in the field of computational electronic structure theory. In brief, it is the development of new theoretical methods, their implimentation into easy to use computer packages, and finally their application to novel scientific problems.
A major theme of my research has been the development of computational methods to interpret solid-state Nuclear Magnetic Resonance (NMR) experiments. Applications have included pharmaceutical compounds, (bio)minerals and glasses.
Other work has the focused on the use of so-called Wannier functions (www.wannier.org) to describe the properties of metallic systems: Fermi surface properties, transport, phase transitions etc.
Current Research Projects
0 public active projects
Research Publications
Density-Functional theory calculations of hydrogen bond mediated NMR J-coupling in the solid-state; Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Steven P. Brown; J. Am. Chem. Soc., 130, 12663 (2008)
Quantifying Weak Hydrogen Bonding in Uracil and 4-cyano-4'-ethynyl-bi-phenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State; Anne-Christine Uldry, John M. Griffin, Jonathan R. Yates, Marta Perez-Torralba, M. Dolores Santa Maria, Amy L. Webber, Max Beaumont, Ago Samoson, Rosa Maria Claramunt, Chris J. Pickard and Steven P. Brown; J. Am. Chem. Soc., 130, 945, (2008)
Fermi-surface calculation of the anomalous Hall conductivity; Xinjie Wang, David Vanderbilt, Jonathan R. Yates, and Ivo Souza; Physical Review B 76, 195109 (2007)
Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions; Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt and Nicola Marzari; Computer Physics Communications 178, 685 (2008)
Initial/final state selection of the spin polarization in electron tunnelling across an epitaxial Fe/GaAs (001) interface; H. Kurebayashi, S. J. Steinmuller, J. B. Laloë , T. Trypiniotis, S. Easton, A. Ionescu, J. R. Yates and J. A. C. Bland; Applied Physics Letters 91, 102114 (2007)
Spectral and Fermi surface properties from Wannier interpolation; Jonathan R. Yates, Xinjie Wang, David Vanderbilt, and Ivo Souza; Physical Review B 75, 195121 (2007)
Electron-Phonon Interaction via Electronic and Lattice Wannier functions: Superconductivity in Boron-Doped Diamond Reexamined; Feliciano Giustino, Jonathan R. Yates, Ivo Souza, Marvin L. Cohen, and Steven G. Louie; Physical Review Letters. 98, 047005 (2007)
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems; Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri; J. Chem. Phys. 127, 204107 (2007)
Carbon-13 Chemical shift tensors of disaccharides: measurement, computation and assignment; Limin Shao, Jonathan R. Yates and Jeremy Titman; J. Phys. Chem. A 111 13126 (2007)
Chemical shift Computations on a Crystallographic Basis: Some Reflections and Comments; Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Vadim Zorin, and Jonathan R. Yates; Magn. Reson. Chem. 45 S174 (2007)
Calculation of NMR Chemical Shifts for extended systems using Ultrasoft Pseudopotentials; Jonathan R. Yates, Chris J. Pickard, and Francesco Mauri; Physical Review B 76, 024401 (2007)
NMR crystallography of oxybuprocaine hydrochloride, Modification II; Robin K. Harris, Sylvian Cadars, Lyndon Emsley, Jonathan R. Yates, Chris J. Pickard, Ram K.R. Jetti, Ulrich J. Griesser; Phys. Chem. Chem. Phys. 9, 360 (2007)
Nonlinear optics of III-V semiconductors in the terahertz regime: an ab-initio study; Eric Roman, Jonathan R. Yates, Marek Veithen, David Vanderbilt, and Ivo Souza; Physical Review B. 74, 245204 (2006)
Ab-initio calculation of the anomalous Hall conductivity by Wannier interpolation; Xinjie Wang, Jonathan R. Yates, Ivo Souza, and David Vanderbilt; Physical Review B. 74 195118 (2006)
Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide; Phuong Y. Ghi, Robin K. Harris, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Jonathan R. Yates and Chris J. Pickard; Magn. Reson. Chem. 44 325-333 (2006)
Structural Studies of the Polymorphs of Carbamazepine, Its Dihydrate, and Two Solvates; Robin K. Harris, Phuong Y. Ghi, Horst Puschmann, David C. Apperley, Ulrich J. Griesser, Robert B. Hammond, Caiyun Ma, Kevin J. Roberts, Greg J. Pearce, Jonathan R. Yates and Chris J. Pickard; Org. Process Res. Dev. 9 902-910 (2005)
On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites; Robert T. Hart, Josef W. Zwanziger, Ulrike Werner-Zwanziger and Jonathan R. Yates; J. Phys. Chem. A 109, 7636-7641 (2005)
An Investigation of Weak C–HO Hydrogen Bonds in Maltose Anomers by a Combination of Calculation and Experimental Solid-State NMR Spectroscopy; Jonathan R. Yates, Tran N. Pham, Chris J. Pickard, Francesco Mauri, Ana M. Amado, Ana M. Gil, and Steven P. Brown; J. Am. Chem. Soc. 127 10216-10220 (2005)
A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen; Jonathan R. Yates, Sara E. Dobbins, Chris J. Pickard, Francesco Mauri, Phuong Y. Ghi and Robin K. Harris; Phys. Chem. Chem. Phys. 7, 1402-1407 (2005)
Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs; Jonathan R. Yates, Chris J. Pickard, Mike C. Payne, Ray Dupree, Mickael Profeta and Francesco Mauri; J. Phys. Chem. A, 108 6032-6037 (2004)
Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation; Jonathan R. Yates, Chris J. Pickard, Mike C. Payne and Francesco Mauri; J. Chem. Phys. 118, 5746-5743 (2003)
Projects Available
Probing the atomic scale structure and dynamics of energy materials
J Yates
The aim of this project is to develop and apply computational techniques to interpret solid-state NMR spectra of materials used in solid-oxide fuel cells and battery materials. Determining the local atomic structure and material function of such materials has proved challenging using convention (diffraction based) techniques, due to the presence of long-range disorder and ionic motion.
Solid-state NMR is a powerful probe of atomic scale structure and dynamics. However, there is no simple theory to link the observed NMR spectrum to the underlying atomic level structure (as Bragg's Law does for diffraction). In recent years we have developed computational techniques, based on quantum mechanics, to predict and interpret NMR spectra (see www.gipaw.net).
There are several possible routes for this project, depending on the student's interest - either focusing on applying existing techniques to novel problems, or developing new computational methodologies. There will be close collaboration with experimental NMR groups, both international and within the UK.
Also see homepages:Jonathan Yates
NMR Crystallography: Exploring the use of J-couplings in Molecular Crystals
J Yates
Molecular crystals have a wide range of technological uses, from pharmaceuticals to electronic devices. Unfortunately, X-ray diffraction cannot always determine the structures of such materials. Solid-state NMR is an important technique for materials characterisation and could, in principle, be used for structure solution (so call 'NMR Crystallography'). However, there is no simple theory to link the observed NMR spectrum to the underlying atomic level structure (as Bragg's Law does for XRD).
In recent years we have developed computational techniques, based on quantum mechanics, to predict and interpret NMR spectra (see www.gipaw.net). Typically this has focused on the so-call NMR chemical shift, but, excitingly, it has recently become possible to both measure and compute the NMR J-coupling. J-coupling is an indirect interaction of the nuclear magnetic moments mediated by bonding electrons, and provides a direct measure of bond strength and a map of the connectivities of a system (hence its importance for crystallography).
The aim of this DPhil project is to study the nature of NMR J-coupling in molecular crystals - to interpret current experiments, understand the microscopic mechanisms, and guide the development of new experiments. The project is highly computational and will involve the use of large supercomputers, it may (optionally) include the development of new computational methods. The work will be carried out in close collaboration with experimental solid-state NMR studies performed in the group of Dr Steven Brown (University of Warwick).
Also see homepages:Jonathan Yates
*Computational Studies of Electroceramics
J R Yates
Lead based electro-ceramics are widely used in a variety of technological applications including sensors, computer memory, capacitors, actuators. Such materials typically exist as disordered alloys; for example Lead zirconate titanate PbZr1-xTixO3 (PZT), a technologically-important piezoelectric material, is formed from a solid solution between PbTiO3 and PbZrO3. The precise material properties depend on the composition, and also on the local atomic structure.
The aim of this project is to use quantum mechanical simulations (Density Functional Theory) to investigate the local structure of PZT solid solutions. In particular, to interpret recent High-field Nuclear Magnetic Resonance (NMR) studies. The ultimate goal is to develop a predictive understanding of the link between local structure and the functionality of the material, leading to the design of new electroceramics.
The work will be undertaken in close collaboration with experimental solid-state NMR studies carried out in the group of Prof R. Dupree at the Warwick Centre for Magnetic Resonance. The student will become proficient in the use of quantum mechanical simulations, and will make extensive use of parallel high-performance computers.
This project is supported from the Department’s EPSRC Doctoral Training Account (DTA). The 3½-year studentship provides full fees and maintenance and will pay you at least £13,200 per year in the first year and at least this amount in subsequent years (pro-rata for the final six months). EU students are eligible for EPSRC DTA studentships, but only to cover their fees; thus EU students who are offered such a studentship must fund living costs of approximately £10,500 per year from their own resources. An exception to this is for EU nationals who have spent the previous three years in the UK undertaking undergraduate study and therefore meet the residency requirements for full postgraduate studentship support which includes living costs. Please note that subject to confirmation of funding, the Department of Materials also expects to enhance this stipend by a further £1,000 pa.
THE CLOSING DATE FOR RECEIPT OF APPLICATIONS IS FRIDAY, 22 JANUARY 2010. Further information on the project itself can be sought by e-mailing jonathan.yates@materials.ox.ac.uk direct. General enquiries on how to apply can be made by e-mail to graduate.studies@materials.ox.ac.uk. You must complete the standard Oxford University Application for Graduate Studies and further information can be found at http://www.ox.ac.uk/admissions/postgraduate_courses/index.html.
Also see homepages:Jonathan Yates
Imaging bonding through inelastic electron scattering in the electron microscope
P Nellist / R J Nicholls / J Yates
Inelastic electron scattering provides a wealth of information about bonding in materials and is the basis of electron energy-loss spectroscopy. Under certain imaging conditions, the partial coherence of the scattering process may reveal information about the symmetry of the bonding states in materials. The aim of this theory project is to develop quantum mechanical models of the inelastic scattering process to guide the development of experiments to measure this information.
Also see homepages:Angus Kirkland Peter Nellist Jonathan Yates
Also see a full listing of New projects available within the Department of Materials.
