Ab initio calculations of the hydrogen bond

Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab-initio simulations to investigate the hydrogen bond in H$_2$O structures by calculating the Compton profile and related quantities in three different systems, namely the water dimer, a cluster containing 12 water molecules and the ice crystal. We show how to extract estimates of the charge transfer from the Compton profiles.Comment: 16 pages, 7 figures, to appear in Phys. Rev.

Resonant Inelastic X-Ray Scattering from Valence Excitations in Insulating Copper-Oxides

We report resonant inelastic x-ray measurements of insulating La$_2$CuO$_4$ and Sr$_2$CuO$_2$Cl$_2$ taken with the incident energy tuned near the Cu K absorption edge. We show that the spectra are well described in a shakeup picture in 3rd order perturbation theory which exhibits both incoming and outgoing resonances, and demonstrate how to extract a spectral function from the raw data. We conclude by showing {\bf q}-dependent measurements of the charge transfer gap.Comment: minor notational changes, discussion of anderson impurity model fixed, references added; accepted by PR

Identification of Non-unitary triplet pairing in a heavy Fermion superconductor UPt_3

A NMR experiment recently done by Tou et al. on a heavy Fermion superconductor UPt$_3$ is interpreted in terms of a non-unitary spin-triplet pairing state which we have been advocating. The proposed state successfully explains various aspects of the seemingly complicated Knight shift behaviors probed for major orientations, including a remarkable d-vector rotation under weak fields. This entitles UPt$_3$ as the first example that a charged many body system forms a spin-triplet odd-par ity pairing at low temperatures and demonstrates unambiguously that the putative spin-orbit coupling in UPt$_3$ is weak.Comment: 4 pages, 2 eps figures, to be published in J. Phys. Soc. Jpn. 67 (1998) No.

Incommensurate lattice distortion in the high temperature tetragonal phase of La2−x_{2-x}(Sr,Ba)x_{x}CuO4_{4}

We report incommensurate diffuse (ICD) scattering appearing in the high-temperature-tetragonal (HTT) phase of La$_{2-x}$(Sr,Ba)$_{x}$CuO$_{4}$ with $0.07 \leq x \leq 0.20$ observed by the neutron diffraction technique. For all compositions, a sharp superlattice peak of the low-temperature-orthorhombic (LTO) structure is replaced by a pair of ICD peaks with the modulation vector parallel to the CuO$_6$ octahedral tilting direction, that is, the diagonal Cu-Cu direction of the CuO$_2$ plane, above the LTO-HTT transition temperature $T_s$. The temperature dependences of the incommensurability $\delta$ for all samples scale approximately as $T/T_s$, while those of the integrated intensity of the ICD peaks scale as $(T-T_s)^{-1}$. These observations together with absence of ICD peaks in the non-superconducting $x=0.05$ sample evince a universal incommensurate lattice instability of hole-doped 214 cuprates in the superconducting regime.Comment: 6 pages, 6 figure

Quantum skyrmions and the destruction of long-range antiferromagnetic order in the high-Tc superconductors La(2-x)Sr(x)CuO(4) and YBa(2)Cu(3)O(6+x)

We study the destruction of the antiferromagnetic order in the high-Tc superconductors La(2-x)Sr(x)CuO(4) and YBa(2)Cu(3)O(6+x) in the framework of the CP1-nonlinear sigma model formulation of the 2D quantum Heisenberg antiferromagnet. The dopants are introduced as independent fermions with appropriate dispersion relations determined by the shape of the Fermi surface. The energy of skyrmion topological defects, which are shown to be introduced by doping, is used as an order parameter for antiferromagnetic order. We obtain analytic expressions for this as a function of doping which allow us to plot the curves T_N(x_c)\times x_c and M(x)\times x, for both YBCO and LSCO, in good quantitative agreement with the experimental data.Comment: 4 pages, revtex, 5 embeeded figure