Browsing Chemistry Faculty Research, Publications and Presentations by Author "Zwanziger, J. W."
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Density-operator theory of orbital magnetic susceptibility in periodic insulators
Gonze, X., and J. W. Zwanziger. 2011. "Density-operator theory of orbital magnetic susceptibility in periodic insulators." Physical Review B 84(6): 064445-064445. doi:10.1103/PhysRevB.84.064445The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators ... -
First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3.
Zwanziger, J. W.. 2009. "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3.." Physical Review B: Condensed Matter and Materials Physics 79(3): 0331121-033112/4. doi:10.1103/PhysRevB.79.033112The electronic structure of the distorted perovskite LaTiO3 is studied using d.-functional theory, implemented with a projector-augmented wave formalism together with the local-d. approxn. plus Hubbard U-parameter (LDA+U) ... -
Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion.
Zwanziger, J. W.. 2007. "Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion.." Physical Review B: Condensed Matter and Materials Physics 76(5): 0521021-052102/4. doi:10.1103/PhysRevB.76.052102Zinc dicyanide, Zn(CN)2, and the isostructural cadmium dicyanide show neg. thermal expansion over a broad range of temps. By the use of d. functional theory calcns., we det. the phonon dispersion curves of these materials ...