Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 87: Focussed session: Theory and computation of electronic structure: new frontiers VII (jointly with HL, DS)
O 87.7: Vortrag
Donnerstag, 17. März 2011, 19:00–19:15, TRE Phy
Spin spirals in the uniform electron gas: Towards a new functional in SDFT — •F. G. Eich1,2 and E. K. U. Gross1 — 1Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany — 2Freie Universität Berlin, Berlin, Germany
Based on our studies of the spin-spiral state of the uniform electron gas [1], we present a novel exchange-correlation functional for Spin-Density-Functional Theory (SDFT).
Much like in the well known local-density approximation (LDA) the local exchange-correlation energy is approximated by the exchange-correlation energy of the uniform electron gas. In contrast to the standard LDA the state of the electron gas is not only specified by its density but furthermore by its spin magnetization and spin-spiral wave vector. We show that, in order to determine a local spin-spiral wave vector, gradients of the spin magnetization have to be included in the functional.
As a first step towards application for real materials we obtain the energy of the spin-spiral electron gas using the random-phase approximation.
[1] F.G. Eich, S. Kurth, C. R. Proetto, S. Sharma, and E. K. U. Gross, Phys. Rev. B 81, 024430 (2010)