Browsing Zwanziger, Josef W. 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.84.064445
    The 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.79.033112
    The 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.76.052102
    Zinc 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 ...