Related papers: Ab initio calculations of the electronic structure…
The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…
We study double-exchange models with itinerant t2g electrons in spinel and pyrochlore crystals. In both cases the localized spins form a network of corner-sharing tetrahedra. We show that the strong directional dependence of t2g orbitals…
The spin-orbit split white line, synchrotron X-ray spectra at the respective Cu and Ba L2,3 and Ba M4,5 edges in YBa2Cu3O7 crystal, powders, films and derivatives are compared to those for standard BaBr2 and CuO powders. The white line…
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al$_{50}$(C$_5$(CH$_3)_5)_{12}$, Ga$_{23}$(N(Si(CH$_3)_{3}$)$_{2}$)$_{11}$, and Au$_{102}$(SC$_7$O$_2$H$_5$)$_{44}$…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
We studied the electronic structure of the heavy fermion compound Yb(Ru$_{1-x}$Rh$_{x}$)$_2$Ge$_2$ with $x=0$ and nominally $x=0.125$ using ARPES and LDA calculations. We find a valence band structure of Yb corresponding to a non-integer…
We report on an infrared study of carrier dynamics within the CuO$_{2}$ planes in heavily underdoped detwinned single crystals of YBa$_{2}$Cu$_{3}$O$% _{y}$. In an effort to reveal the electronic structure near the onset of…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
Pulsed NQR at the frequencies of 28-33 MHz has been used to study copper NQR spectra in YBa{2}Cu{3}O{7}, TmBa{2}Cu{3}O{7} and Y{0.9}Pr{0.1}Ba{2}Cu{3}O{7} compounds at temperatures of 4.2-200K. Quantitative analysis of the spectra has shown…
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…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
A model of CuO$_2$ planes of cuprate perovskites, containing $d_{x^2-y^2}$ copper orbitals and symmetric combinations of oxygen $p_\sigma$ orbitals, is investigated using the strong coupling diagram technique. This approach allows one to…
Cuprates currently hold the record for the highest temperature superconductivity at ambient pressure, but the microscopic understanding of these materials remains elusive. Here we utilize nuclear magnetic resonance (NMR) data of planar…
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…
Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…
The magnetic susceptibility of underdoped yttrium and lanthanum cuprates is interpreted based on the self-consistent solution of the t-J model of a Cu-O plane. The calculations reproduce correctly the frequency dependencies of the…
The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the…
Spin-orbit corrections to superexchange are calculated using the method of Moriya [T.\ Moriya, {\it Phys.\ Rev.}~{\bf 120} 91, (1960)] for two of the insulating parent compounds of the cuprate superconductors: (1) La$_{2-x}$Nd$_x$CuO$_4$…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…