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Temperature dependence of structural and electronic properties of the spin-liquid candidate kappa-(BEDT-TTF)2Cu2(CN)3
Harald O. Jeschke, Mariano de Souza, Roser Valenti +3
We investigate the effect that the temperature dependence of the crystal structure of a two dimensional organic charge-transfer salt has on the low-energy Hamiltonian representatio…
Effects of correlation in LiFeAs
Johannes Ferber, Kateryna Foyevtsova, Roser Valenti +1
We discuss the role of electronic correlations in the iron-based superconductor LiFeAs by studying the effects on band structure, mass enhancements, and Fermi surface in the framew…
Dynamical cluster approximation within an augmented plane-wave framework: Spectral properties of SrVO
Hunpyo Lee, Kateryna Foyevtsova, Johannes Ferber +3
We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave…
Anisotropic two-orbital Hubbard model: single-site versus cluster dynamical mean-field theory
Hunpyo Lee, Yu-Zhong Zhang, Harald O. Jeschke +1
The anisotropic two-orbital Hubbard model with different bandwidths and degrees of frustration in each orbital is investigated in the framework of both single-site dynamical mean-f…
Uniaxial versus hydrostatic pressure-induced phase transitions in CaFe2As2 and BaFe2As2
Milan Tomic, Roser Valenti, Harald O. Jeschke
We present uniaxial pressure structural relaxations for CaFe2As2 and BaFe2Ase2 within density functional theory and compare them with calculations under hydrostatic pressure condit…