Browsing by Author "Zwanziger, J. W."
Now showing items 1-3 of 3
-
Density-operator theory of orbital magnetic susceptibility in periodic insulators
Gonze, X.; Zwanziger, J. W. (2011-08)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)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)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 ...