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David Pickup


Dr. Jon Duffy

MSc Title:

A computational investigation into the spin density and electronic structure
of highly spin polarised and complex oxide materials

Research interests:

I am a MSc by Research student, running density functional theory (DFT) calculations for the Magnetic X-ray Scattering group. I graduated in 2011 from Warwick with a BSc in Maths and Physics, after completing a project with Dr Gavin Bell titled "Predicting the properties of new magnetic alloys for Spintronics", in which I ran CASTEP (an implementation of DFT) calculations on bulk and surface MnSb, CrSb and NiSb.

The aim of my MSc project is to develop the use of electronic structure calculations for the modelling of spin densities in ferromagnetic materials, in order to provide complementary data to those taken experimentally by the Magnetic X-ray Scattering Group. DFT codes (SPR-KKR, ELK and GAMESS) will be used to explore the electronic and magnetic structure of systems of interest (i.e. those which the group has experimental data on). These include Ca3Co2O6, TbMnO3, Sr3Ru2O7, UGe2, URhGe, Eu(Fe0.89Co0.11)2As2 and La0.7Sr0.3CoO3 (LSCO). A further goal of the project is to investigate the DFT codes themselves, to look at the possibility of getting the Fermi velocity from the code; this is not currently outputted. Knowledge of the Fermi velocity from computational techniques would allow a more complete understanding of the spin polarisation of any system. Spin polarised materials are useful for applications in spintronics, as they allow generation of currents with high spin polarisation via electrical spin injection. The first system to be examined with this extra knowledge will be CoS2, a half-metal with the potential to tune its spin polarisation via Fe doping. The possibility of altering the magnitude of this polarisation simply by doping makes CoS2 an ideal candidate for fundamental research into spin polarisation, as well as potential device applications.


Write to:

Department of Physics, University of Warwick, Coventry, CV4 7AL

Contact Details:

Office: MAS.3 Open Plan Area

Telephone: (024 761) 51911