相关论文: Plane dimpling and Cu 4s hybridization in YBa_2Cu_…

Oxygen doping in metallic YBa_2Cu_3O_x induces quadrupolar "alpha-ortho'', and breathing "beta-ortho" deformations of the CuO_2 planes. Breathing beta-ortho deformations favour hybridizations of the pd sigma Cu3d_x^2-y^2 - O2p_x,y with the…

The dimpling of the CuO_2 planes (spacing between the O2,3 and Cu2 layers) in YBa_2Cu_3O_x has been measured as a function of oxygen concentration and temperature by yttrium x-ray extended-fine-structure spectroscopy (EXAFS). The relative…

First principles band-structure calculations for large supercells of Ba$_{2}$CuO$_{4-\delta}$ and La$_{2}$CuO$_{4-\delta}$ with different distributions and concentrations of oxygen vacancies show that the effective doping on copper sites…

The structural and electronic properties of La$_{2-x}$Ba$_x$CuO$_4$ were investigated as a function of Ba-concentration $0 \leq x \leq 1.2$, within the virtual crystal approximation (VCA) by means of first-principles total-energy…

We describe from advanced first principles calculations the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa$_2$Cu$_3$O$_{6+x}$. We find a strong tendency of doping oxygens to order into…

The interplay between the quasi 1-dimensional CuO-chains and the 2-dimensional CuO2 planes of YBa2Cu3O6+x (YBCO) has been in focus for a long time. Although the CuO-chains are known to be important as charge reservoirs that enable…

Band calculations for the hole doped La$_2$CuO$_4$ system show that artificial periodicities of Ba dopants can give the material different properties than from a uniform distribution of dopants. A periodicity within the planes make static…

Here we study the effect of Ca doping on charge transfer mechanism of polycrystalline YBa2Cu3O7-{\delta} compound. The samples of composition Y1-xCaxBa2Cu3O7-{\delta} (x = 0.00, 0.05, 0.10, 0.20 and 0.30) are synthesized through standard…

The dimpling in the CuO_2 planes of overdoped Y_{1-y}Ca_yBa_2Cu_3 O_{6.96-6.98} (y=0.02-0.2) has been measured by x-ray absorption-fine- structure spectroscopy (Y-K EXAFS). A step-like decrease around 12% Ca indicates a percolation…

While both the hole and electron doped cuprates can exhibit $d_{x^2-y^2}$-wave superconductivity, the local distribution of the doped carriers is known to be significantly different with the doped holes going primarily on the O sites while…

Measurements of thermal conductivity versus temperature over a broad range of doping in YBa$_2$Cu$_3$O$_{6+x}$ and HgBa$_2$Ca$_{n-1}$Cu$_n$O$_{2n+2+\delta}$ ($n$=1,2,3) suggest that small domains of localized holes develop for hole…

We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…

In underdoped cuprate high $T_{\mathrm{c}}$ superconductors, various local orders and symmetry breaking states, in addition to superconductivity, reside in the CuO$_2$ planes. The confinement of the CuO$_2$ planes can therefore play a…

In YBa2Cu3Ox, distinct features are found in the pressure dependence of the transition temperature, dTc/dp, and in DeltaCp*Tc, where DeltaCp is the jump in the specific heat at Tc: dTc/dp becomes zero when DeltaCp*Tc is maximal, whereas…

A model of charge transfer mechanism from CuO chains to CuO2 planes has been proposed to account for doping of the planes, assuming that only chains containing more than three oxygen atoms can contribute to hole transfer. Only chains with…

Charge-order stripes of different types occur when copper oxides are doped with either heterovalent metal, like $La_{2-x}Sr_xCuO_4$, or oxygen, like $YBa_2Cu_3O_{6+y}$. The difference shows up in the doping dependence of their…

We measure the nuclear quadrupole resonance (NQR) signal on the Zn site in nearly optimally doped YBa$_2$Cu$_3$O$_{6.92}$, when Cu is substituted by 3\% of isotopically pure $^{67}$Zn. We observe that Zn creates large insulating islands,…

The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…

Evidence is growing that a second dome of high-$T_\mathrm{c}$ superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here we use \emph{ab initio} methods without invoking any free parameters, such…

We study the spin fluctuation of the oxygen deficient planes of YBa(2)Cu(3)O(6+x). The Cu-O chains that constitute these planes are described by a model that includes antiferromagnetic interactions between spins and Kondo-like scattering of…