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– 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)
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)
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)
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)
New calculations for vanadium dioxide, one of the most controversially discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic properties of the metallic as well as both the insulating M(1) and M(2) phases. Considerable progress in the understanding of(More)
The role of electronic correlation effects for a realistic description of the electronic properties of [Formula: see text]/[Formula: see text] heterostructures as covered by the on-site Coulomb repulsion within the GGA+U approach is investigated. Performing a systematic variation of the values of the Coulomb parameters applied to the Ti 3d and La 4f(More)
Crystal structure, specific heat, thermal expansion, magnetic susceptibility and electrical resistivity studies of the heavy fermion system CeNi(9-x)Cu(x)Ge(4) (0≤x≤1) reveal a continuous tuning of the ground state by Ni/Cu substitution from an effectively fourfold-degenerate non-magnetic Kondo ground state of CeNi(9)Ge(4) (with pronounced non-Fermi-liquid(More)
We present results from an electronic structure investigation of the chromium halides CrCl(3), CrBr(3), and CrI(3), as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis(More)
The semiconductor-semiconductor transition of La2RuO5 is studied by means of augmented spherical wave electronic structure calculations as based on density-functional theory and the local density approximation. This transition has lately been reported to lead to orbital ordering and a quenching of the local spin magnetic moment. Our results hint towards an(More)
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