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23 papers · 2 filters
Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
Jan M. Tomczak, Michele Casula, Takashi Miyake +1
The very first dynamical implementation of the combined GW and dynamical mean field scheme "GW+DMFT" for a real material was achieved recently [J.M. Tomczak et al., Europhys. Lett.…
Electronics with correlated oxides: SrVO/SrTiO as a Mott transistor
Zhicheng Zhong, Markus Wallerberger, Jan M. Tomczak +5
We employ density functional theory plus dynamical mean field theory and identify the physical origin of why two layers of SrVO on a SrTiO substrate are insulating: the thi…
Importance of d-p Coulomb interaction for high T cuprates and other oxides
Philipp Hansmann, Nicolaus Parragh, Alessandro Toschi +2
Current theoretical studies of electronic correlations in transition metal oxides typically only account for the local repulsion between d-electrons even if oxygen ligand p-states…
Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
Fabien Tran, Ferenc Karsai, Peter Blaha
Density functional theory was used to study the nonmagnetic (NM) and ferromagnetic (FM) phases of face-centered cubic cerium. Functionals of four levels of approximations for the e…
Structural, Magnetic, and Electrical Properties of Li2Ir1-xRuxO3
Hechang Lei, Wei-Guo Yin, Zhicheng Zhong +1
The crystal structure, resistivity, and magnetic susceptibility of the Li2Ir1-xRuxO3 (x = 0-1) polycrystals have been investigated. We found that the parent antiferromagnetic phase…
Quantum Monte Carlo Simulations for Stacked Spin Ladder Systems Containing Low Concentrations of Non-Magnetic Impurities; Application to the Low Temperature Broadening of NMR-Spectra in SrCu2O3
Robert Achleitner, Hans Gerd Evertz, Masatoshi Imada +2
We present a Quantum Monte Carlo study for Heisenberg spin-1/2 two leg ladder systems doped with non magnetic impurities. The simulations are applied to the doped spin ladder compo…