Berlin 2015 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 68: Correlated Electrons: (General) Theory 1
TT 68.4: Vortrag
Mittwoch, 18. März 2015, 15:45–16:00, H 3010
Electron correlation at the interface : A charge self-consistent DFT+DMFT approach. — •Sumanta Bhandary1, Zhicheng Zhong2, Liang Si1, and Karsten Held1 — 1Institute of Solid State Physics, Vienna University of Technology, A-1040 Vienna, Austria — 2Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
We have employed a method to describe the interplay between structural distortion and induced charge as well as orbital degrees of freedom in a self-consistent way by combining density functional theory (DFT) and dynamical mean field theory (DMFT)[1]. The scheme involves solution of the full system in a local density approximation (Wien2K) followed by a wannier projection on correlated sub-bands (Wannier90). The impurity problem is treated with DMFT by employing continuous time quantum monte carlo (CT-QMC) method in the hybridization expansion (w2dynamics). The correlation induced correction to the charge density is incorporated in the total charge, which is obtained over a self-consistent loop of DFT and DMFT. The thin layer of SrVO3 (SVO) on SrTiO3 (STO) undergoes a Mott-Hubbard transition due to the spontaneous orbital symmetry breaking [2]. In contrast to SVO, there is a significant charge transfer between the layers of SrRuO3.
We acknowledge financial support from European Research Council under (FP/2007- 2013)/ERC through grant agreement n. 306447 (JT,KH).
[1] F. Lechermann et al. PRB 74, 125120;
L. V. Pourovskii et al. PRB 76, 235101.
[2] Z. Zhong et al. arXiv:1312.5989.