 |
Center for Nonlinear Studies |
In the last decade a new paradigm for understanding, modeling and predicting physical properties of actinides has emerged based on realistic implementations of dynamical mean field theory (DMFT) concepts [3][8] [9]. This theory treats the wave (band-like) and the (particle-like) multicongurational multiplet aspects of the f-electrons on the same footing. In DMFT, an underlying self consistent impurity model can be used to reconstruct local observables of a material. An illustrative example is the valence histogram, describing the weight of each atomic conguration in the ground state of the solid. This important concept, can now be probed experimentally using resonant XES [5] and neutron form factor measurements [11].
Plutonium is a unique element, poised at the edge of a localization delocalization transition. Its compounds exhibit remarkable phenomena, ranging from insulating behavior with a topologically non trivial band structure in PuB6 [1] to high temperature superconductivity PuCoGa5 [2], and there have been several successful applications of LDA+DMFT in this area. For example this theory accounted for the volume of delta Pu in a paramagnetic configuration [6] and predicted its phonon spectra [7].
There are now many applications by many groups which have extended the reach of this approach to many actinide based compounds. We will review the basis of the DMFT approach and compare some results with selected experiments on 5f electron system and will conclude with some new directions to face the challenge of multiscale modeling in this field [10].
[1] XY Deng K Haule and G Kotliar Phys. Rev. Lett. 111, 176404 (2013).
[2] J. L. Sarrao et al., Nature 420, 297 (2002)
[3] A. Georges, G. Kotliar, W. Krauth, and M. Rozenberg, Rev. of Mod. Phys. 68, 13-125 (1996).
[4] Per Soderlind G Kotliar K Haule P Oppeneer and D Guillaumont, MRS Bulletin vol 35 , 883, (2010).
[5] C.H. Booth, Y. Jiang, D.L.Wang, J.N. Mitchell, P.H. Tobash, E.D. Bauer, M.A.Wall, P.G. Allen, D. Sokaras, D. Nordlund,T.-C. Weng, M.A. Torrez, and J.L. Sarrao PNAS 109 , 10205-10209 (2012)
[6] J. H. Shim, K. Haule, and G. Kotliar, Science 318 , 1615- 1617 (2007).
[7] X. Dai, S. Y. Savrasov, G. Kotliar, A. Migliori, H. Ledbetter, and E.Abrahams, Science Mag. 300, 953-955 (2003).
[8] (2007) Advances in Physics, 56:6, 829 - 926 (2007)
[9] G. Kotliar, S. Savrasov, K. Haule, V. Oudovenko, O. Parcollet, and C.Marianetti, Rev. of Mod. Phys. 78, 000865 (2006).
[10] Z. P. Yin, Xiaoyu Deng, K. Basu, Q. Yin, G. Kotliar, arXiv:1303.3322 (2013).
[11] M. E. Pezzoli, K. Haule, and G. Kotliar, Phys. Rev. Lett. 106, 016403 (2011).
[12] N Lanata Y Yao C Wang K.M Ho J Schmalian and G. Kotliar PRL 111, 196801 (2013)
Host: Jianxin Zhu