Home page of Dr J. Kay Dewhurst |
Address |
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School of Chemistry The University of Edinburgh Edinburgh EH9 3JJ Tel.: +44 131 650 4821 Fax: +44 131 650 6453 Email: kay.dewhurst@ed.ac.uk |
Research interests |
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- Density functional theory development and implementation - Writing the EXCITING FP-LAPW Code - Interpretation of gas electron diffraction (GED) data - Field theory methods in condensed matter - Simple solids under pressure - Mathematical foundations of quantum theory |
Recent publications |
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Optimized Effective Potential Method for Non-Collinear Magnetism, S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, N. Helbig, S. Kurth, E. K. U. Gross, S. Shallcross and L. Nordström, Submitted to Phys. Rev. Lett. and cond-mat/0510800 Raman spectroscopy of cubic boron nitride under extreme conditions of high pressure and temperature, Alexander F. Goncharov, Jonathan C. Crowhurst, J. K. Dewhurst and S. Sharma, Phys. Rev. B 72, 100104(R) (2005) All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and d-band Position, S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. Lett. 95, 136402 (2005) Magnetism in FeAl, Ni3Al and Ni3Ga Within Density Functional Theory: Importance of Asymmetry in the Exact Exchange Potential, S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl and C. Persson (submitted) A Real Space Description of Chemical Bonding and Structural Transformations in High Pressure Elemental Solids, J. S. Tse, Y. Ma, D. D. Klug, S. Patchkovskii and J. K. Dewhurst (in preparation) Lithiation of InSb and Cu2Sb: A Theoretical Investigation, S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B 70, 104110 (2004) Optical Response of Solid CO2 as a Tool for the Determination of the High Pressure Phase, S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, Phys. Rev. B 68 14111 (2003) First-principles Calculations of Superconductivity in Hole-doped LiBC: Tc = 65K, J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl and B. Johansson, Phys. Rev. B 68 20504(R) (2003) Linear and Second-order Optical Response of the III-V Mono-layer Superlattices, S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, Phys. Rev. B 67 165332 (2003) Theoretical Investigation of Mössbauer Isomer Shift: InSb Under Pressure, S. Sharma, J. K. Dewhurst, L. Nordström and B. Johansson, J. Phys. Condens. Matter 14 3537 (2002) Lattice Dynamics of Solid Xenon Under Pressure J. K. Dewhurst, R. Ahuja, S. Li and B. Johansson, Phys. Rev. Lett. 88 75504 (2002) |