EXTENSIONS/APPLICATIONS OF DENSITY FUNCTIONAL THEORY

In collaboration with Prof. Warren Pickett at UCD, I am involved in several projects which examine Density Functional Theory in the context of applications to materials with significant degrees of electronic correlation. We have examined several novel methods of superconductivity in MgB2 and also the origin of novel ferromagnetic order in La2Ba2Cu2O10. The key to the methodology in the latter case is the use of Wannier functions such as the one shown growing on the preceding screen to compute the magnetic exchange constants.

Relevant Publications:

[113.] Wei Ku, W.E. Pickett, R.T. Scalettar, and A.G. Eguiluz,
``Ab Initio Investigation of Collective Charge Excitations in MgB2''
Phys. Rev. Lett. 88, 057001 (2002).

[118.] Wei Ku, H. Rosner, W.E. Pickett, R.T. Scalettar, and A.G. Eguiluz,
``Insulating Ferromagnetism in La2Ba2Cu2O10: an Ab Initio Wannier-Function Analysis,''
Phys. Rev. Lett. 89, 167204 (2002).

[124.] Wei Ku, H. Rosner, W.E.~Pickett, and R.T.~Scalettar,
"Microscopic analysis of insulating magnetism in La2Ba2Cu2O10 and Nd2Ba2Cu2O10,''
Journal of Solid State Chem. 171, 329 (2003).

[113.] Wei Ku, W.E. Pickett, R.T. Scalettar, and A.G. Eguiluz, ``Ab Initio Investigation of Collective Charge Excitations in MgB2'' Phys. Rev. Lett. 88, 057001 (2002).
[118.] Wei Ku, H. Rosner, W.E. Pickett, R.T. Scalettar, and A.G. Eguiluz, ``Insulating Ferromagnetism in La2Ba2Cu2O10: an Ab Initio Wannier-Function Analysis,'' Phys. Rev. Lett. 89, 167204 (2002).
[124.] Wei Ku, H. Rosner, W.E.~Pickett, and R.T.~Scalettar, "Microscopic analysis of insulating magnetism in La2Ba2Cu2O10 and Nd2Ba2Cu2O10,'' Journal of Solid State Chem. 171, 329 (2003).