| dc.contributor.author | Zwanziger, J. W. | en_US |
| dc.date.accessioned | 2013-08-12T17:59:15Z | |
| dc.date.available | 2013-08-12T17:59:15Z | |
| dc.date.issued | 2007 | en_US |
| dc.identifier.citation | 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 | en_US |
| dc.identifier.issn | 1098-0121 | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1103/PhysRevB.76.052102 | en_US |
| dc.identifier.uri | http://hdl.handle.net/10222/31116 | |
| dc.description.abstract | 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 and show that the transverse acoustic modes give rise to a
relatively sharp feature at about 2-4 meV in the phonon d. of states. In addn., we compute the
Gruneisen parameters of these modes and show that they have large neg. values, indicating that they
are the primary contributors to the neg. thermal expansion in this material. Our results are in
broad agreement with recent neutron scattering expts. on Zn(CN)2 and the rigid unit mode anal. of
these materials. | en_US |
| dc.relation.ispartof | Physical Review B: Condensed Matter and Materials Physics | en_US |
| dc.title | Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first
principles: Origin of negative thermal expansion. | en_US |
| dc.title.alternative | Section Title: Crystallography and Liquid Crystals | en_US |
| dc.type | article | en_US |
| dc.identifier.volume | 76 | en_US |
| dc.identifier.issue | 5 | en_US |
| dc.identifier.startpage | 0521021 | en_US |
| dc.rights.holder | ©2007 American Physical Society | |
