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Pressure effect on the energy structure and superexchange interaction of the undoped orthorhombic La2CuO4: beyond the low-energy approximation
Vladimir A. Gavrichkov, Zlata V. Pchelkina, Igor A. Nekrasov +1
Using LDA+GTB multi-band approach, we studied the compression dependence of the electronic structure and in-plane superexchange interaction J(P) in the antiferromagnetic La214 at t…
Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system
J. Spitaler, E. I. Shneyder, E. E. Kokorina +4
We present ab initio results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for t…
Comparative Study of Electronic structure of New Superconductors (Sr,Ca)Pd2As2 and related compound BaPd2As2
I. A. Nekrasov, M. V. Sadovskii
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and simil…
Doping Dependence of Correlation Effects in K{1-x}Fe{2-y}Se2 Superconductor: LDA'+DMFT Investigation
I. A. Nekrasov, N. S. Pavlov, M. V. Sadovskii
We present detailed LDA'+DMFT investigation of doping dependence of correlation effects in novel K{1-x}Fe{2-y}Se2 superconductor. Calculations were performed at four different hole…