V. Eyert

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The electronic properties of paramagnetic V2O3 are investigated by the computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic(More)
We present the first observation of a prominent quasiparticle peak in the photoemission spectrum of the metallic phase of V2O3 and report new spectral calculations that combine the local-density approximation with the dynamical mean-field theory (using quantum Monte Carlo simulations) to show the development of such a distinct peak with decreasing(More)
The computation scheme merging the local density approximation and the dynamical mean-field theory (DMFT) is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V 2 O 3. The self-consistent DMFT equations are solved by quantum Monte Carlo(More)
Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentioned above.(More)
zur Erlangung des akademischen Grades d o c t o r r e r u m n a t u r a l i u m Abstract This dissertation is concerned with the theoretical investigation of the electronic and magnetic properties of 4f systems with film geometry. The presented theory is based on the s-f model which features an intra-atomic exchange between a system of localized magnetic(More)
To compare the metal-insulator transitions (MITs) of VO2 and V2O3 we analyze the relations between the structural and electronic properties of the vanadium Magnéli phases. These materials set up the homologous series VnO2n−1 (3 ≤ n ≤ 9) and have crystal structures comprising typical dioxide-like and sesquioxide-like regions. As the MITs of the vanadium(More)
– We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV2O4. The augmented spherical wave calculations are based on density functional theory within the local density approximation. The electronic properties near the Fermi energy originate almost exclusively from V 3d t2g(More)