Ab-initio Study Of Zone Centre Phonons In MB6 (M = La, Ce, Sm)
Abstract
Ab-initio study of zone centre phonons in rare-earth hexaborides, MB6, has been made using self-consistent density functional method based on norm-conserving pseudo-potentials and numerical atomic orbitals as basis set. Calculated values of zone centre phonons are in fair agreement with the experimental results.
- Publication:
-
XXII International Conference on Raman Spectroscopy
- Pub Date:
- August 2010
- DOI:
- 10.1063/1.3482853
- Bibcode:
- 2010AIPC.1267..856G
- Keywords:
-
- rare earth compounds;
- pseudopotential methods;
- ab initio calculations;
- crystal structure;
- 71.20.Eh;
- 71.15.Dx;
- 31.15.A-;
- 74.62.Bf;
- Rare earth metals and alloys;
- Computational methodology;
- Ab initio calculations;
- Effects of material synthesis crystal structure and chemical composition