Density functional study on CeMo2Si2C
Abstract
The results of structural properties and density functional calculations of a layered Ce-based intermetallic compound CeMo2Si2C are presented. CeMo2Si2C crystallizes in CeCr2Si2C-type layered tetragonal crystal structure (space group P4/mmm). The density of states and band dispersion calculations clearly demonstrate that there are significant contributions from Ce 4f states at the Fermi level which are strongly hybridized with Mo-4d states. The reduced unit cell volume, nearly non-magnetic Ce, fractional occupancy of the localized Ce-4f and strongly hybridized states of Ce-4f and Mo-4d conductions electron in CeMo2Si2C suggest mixed valence state of cerium in this compound.
- Publication:
-
Solid State Physics
- Pub Date:
- February 2013
- DOI:
- 10.1063/1.4791300
- Bibcode:
- 2013AIPC.1512..840P
- Keywords:
-
- carbon;
- cerium alloys;
- conduction bands;
- crystal structure;
- density functional theory;
- electronic density of states;
- Fermi level;
- molybdenum alloys;
- silicon alloys;
- space groups;
- valence bands;
- 61.66.Dk;
- 71.15.Mb;
- 71.20.Gj;
- Alloys;
- Density functional theory local density approximation gradient and other corrections;
- Other metals and alloys