Abstract
Structural assignments are determined for and chemical shifts through density-functional NMR calculations for , , and GeSe crystals. In particular, a very good agreement between calculated and measured isotropic chemical shifts and anisotropies is found for the crystal, for which experimental data are available. These assignments provide a consistent interpretation of experimental spectra of glasses, indicating that the contribution from Ge-Se-Se linkages overlaps with that from Ge-Se-Ge linkages in corner-sharing tetrahedral arrangements, thereby dismissing the occurrence of a bimodal phase.
- Received 3 June 2010
DOI:https://doi.org/10.1103/PhysRevB.82.020202
©2010 American Physical Society