Related papers: Correlation effects in CaCu3Ru4O12
Here we report a resonant x-ray diffraction (RXD) study at the Cu L3 edge on the multi-chiral system CsCuCl3, exhibiting helical magnetic order in a chiral crystal structure. RXD is a powerful technique to disentangle electronic degrees of…
The role of electronic correlation effects for a realistic description of the electronic properties of LaAlO3/SrTiO3 heterostructures as covered by the on-site Coulomb repulsion within the GGA+U approach is investigated. Performing a…
The magnetic properties of (Ca,Sr)RuO_3 and Sr_2YRuO_6 are studied within the context of band structure based Stoner theory. LSDA calculations without recourse to strong correlation effects yield the correct magnetic behavior and order in…
We conduct a comprehensive \textit{ab initio} investigation of electron-electron interactions within the pyrochlore structures of R$_2$Ru$_2$O$_7$, R$_2$Ir$_2$O$_7$, Ca$_2$Ru$_2$O$_7$, and Cd$_2$Ru$_2$O$_7$, where R denotes a rare-earth…
Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb$_{10-x}$Cu$_x$(PO4)$_6$O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4…
Motivated by the recent synthesis of Ba$_2$CuO$_{3+\delta}$ (BCO), a high temperature superconducting cuprate with putative $d_{3z^2-r^2}$ ground state symmetry, we investigated its electronic structure by means of Cu $L_3$ x-ray absorption…
The evolution of electron correlation in Sr$_{x}$Ca$_{1-x}$VO$_3$ has been studied using a combination of bulk-sensitive resonant soft x-ray emission spectroscopy (RXES), surface-sensitive photoemission spectroscopy (PES), and ab initio…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
We investigated the electronic structures of the bandwidth-controlled ruthenates, Y$_{2}$Ru$_{2}$O$_{7}$, CaRuO$_{3}$, SrRuO$_{3}$, and Bi$_{2}$Ru$% _{2}$O$_{7}$, by optical conductivity analysis in a wide energy region of 5 meV $\sim $ 12…
The effect of substituting iron and zinc for cobalt in CaBaCo$_4$O$_7$ has been investigated using neutron diffraction and x-ray absorption spectroscopy. The orthorhombic distortion present in the parent compound CaBaCo$_4$O$_7$ decreases…
We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT electronic structure package within the…
Structural, vibrational, and lattice dielectric properties of CdCu{3}Ti{4}O{12} are studied using density-functional theory within the local spin-density approximation, and the results are compared with those computed previously for…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…
We studied the electronic structure of the Ca1-xSrxVO3 series using a cluster model. Both the coherent and incoherent structures in photoemission correspond to well screened states. The coherent structure (3d1/u(C)) is mostly due to a…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
The orbital, lattice, and spin ordering phenomena in KCuF3 are investigated by means of LDA+U calculations, based on ab-initio pseudopotentials.We examine the Cu-3d orbital ordering and the associated Jahn-Teller distortion in several…
A comparative density functional plus dynamical mean field theory study of the pseudocubic ruthenate materials CaRuO$_3$ and SrRuO$_3$ is presented. Phase diagrams are determined for both materials as a function of Hubbard repulsion $U$ and…
Using a combination of X-ray absorption spectroscopy experiments with first principle calculations, we demonstrate that insulating KCuO_2 contains Cu in an unusually-high formal-3+ valence state, the ligand-to-metal (O to Cu) charge…