Berlin 2005 – wissenschaftliches Programm

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TT: Tiefe Temperaturen

TT 16: Posters Correlated Electrons, Measuring Devices, Cryotechnique

TT 16.88: Poster

Samstag, 5. März 2005, 11:00–16:30, Poster TU C

Self-consistent LDA+DMFT investigation of NiO — •X. Ren¹, I. Leonov¹, V. I. Anisimov², I. A. Nekrasov², G. Keller¹, and D. Vollhardt¹ — ¹Theoretische Physik III, Universität Augsburg, 86135 Augsburg — ²Institut für Metallphysik, Ekaterinburg GSP-170, Russland

A recently proposed self-consistent LDA+DMFT scheme [1] is implemented. In this new scheme the feedback from DMFT to LDA which is absent in the conventional LDA+DMFT scheme, is made possible by employing the basis of Wannier functions (WFs) in the DMFT calculation. This improvement is desirable because the electron density on which the LDA band structure depends may be changed by the correlation effect introduced by DMFT. The electronic spectrum of NiO in the non-magnetic phase is calculated by both the new scheme and the conventional one, and a comparison is made.