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

Purgatorio - A new implementation of the Inferno algorithm

For astrophysical applications, as well as modeling laser-produced plasmas, there is a continual need for equation-of-state data over a wide domain of physical conditions. This paper presents algorithmic aspects for computing the Helmholtz free energy of plasma electrons for temperatures spanning from a few Kelvin to several KeV, and densities ranging from essentially isolated ion conditions to such large compressions that most bound orbitals become delocalized. The objective is high precision results in order to compute pressure and other thermodynamic quantities by numerical differentiation. This approach has the advantage that internal thermodynamic self-consistency is ensured, regardless of the specific physical model, but at the cost of very stringent numerical tolerances for each operation. The computational aspects we address in this paper are faced by any model that relies on input from the quantum mechanical spectrum of a spherically symmetric Hamiltonian operator. The particular physical model we employ is that of INFERNO; of a spherically averaged ion embedded in jellium. An overview of PURGATORIO, a new implementation of the INFERNO equation of state model, is presented. The new algorithm emphasizes a novel decimation scheme for automatically resolving the structure of the continuum density of states, circumventing limitations of the pseudo-R matrix algorithm previously utilized

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.

Resonant X-Ray Scattering on the M-Edge Spectra from Triple-k Structure Phase in U_{0.75}Np_{0.25}O_{2} and UO_{2}

We derive an expression for the scattering amplitude of resonant x-ray scattering under the assumption that the Hamiltonian describing the intermediate state preserves spherical symmetry. On the basis of this expression, we demonstrate that the energy profile of the RXS spectra expected near U and Np M_4 edges from the triple-k antiferromagnetic ordering phase in UO_{2} and U_{0.75}Np_{0.25}O_{2} agree well with those from the experiments. We demonstrate that the spectra in the \sigma-\sigma' and \sigma-\pi' channels exhibit quadrupole and dipole natures, respectively.Comment: 3 pages, 3 figures, to be published in J. Phys. Soc. Jpn. Supp

Momentum-Resolved Charge Excitations in a Prototype One Dimensional Mott Insulator

We report momentum resolved charge excitations in a one dimensional (1-D) Mott insulator studied using high resolution (~ 325 meV) inelastic x-ray scattering over the entire Brillouin zone for the first time. Excitations at the insulating gap edge are found to be highly dispersive (momentum dependent)compared to excitations observed in two dimensional Mott insulators. The observed dispersion in 1-D is consistent with charge excitations involving holons which is unique to spin-1/2 quantum chain systems. These results point to the potential utility of inelastic x-ray scattering in providing valuable information about electronic structure of strongly correlated insulators.Comment: 3 pages, 2 figures, Revised with minor change

Spectroscopy and carrier dynamics in CdSe self-assembled quantum dots embedded in ZnxCdyMg1−x−ySe

Time-resolved and steady-state photoluminescence,reflectivity, and absorption experiments were performed on CdSequantum dots in ZnxCdyMg1−x−ySe barriers. Studies of the capture times of the photoexcited carriers into the quantum dots and of electron-hole recombination times inside the dots were performed. Photoluminescence rise time yielded capture times from 20 ps to 30 ps. All samples exhibit fast and slow photoluminescence decays, consistent with observing two independent but energetically overlapping decays. The faster relaxation times for the sample emitting in the blue range is 90 ps, whereas for the two samples emitting in the green it is 345 ps and 480 ps. The slower relaxation times for the sample emitting in blue is 310 ps, whereas for the samples emitting in green is 7.5 ns. These results are explained on the basis of the structural differences among the quantum-dot samples