Ab initio calculation of electronic structure and electric field gradient in Pu 3Sn and PuSn 3
Abstract
The ground-state equilibrium properties, electronic structure and the electric field gradient (EFG) of Pu 3Sn and PuSn 3 are studied using density functional theory in the presence and in the absence of spin-orbit coupling (SOC). The calculated lattice parameter of PuSn 3 (paramagnetic) and Pu 3Sn (assumed to be ferromagnetic) in the presence of SOC are in good agreement with experimental values. The results for the electronic density of states (DOS) of Pu 3Sn and PuSn 3 show that the Fermi level is situated in a “pseudogap”, similar to what has been found for the PuTe system. The most striking feature in DOS of Pu 3Sn is the presence of a gap at the interval from -6.5 eV to -4.2 eV, which is absent in the DOS of PuSn 3. Also we found that there is a strong hybridization between Pu 6d and Sn 5p orbitals in both compounds and the main effect of spin polarization is to push the occupied 5f and 6d states to lower energies. Furthermore EFG and the effect of pressure on it is calculated both for PuSn 3 and Pu 3Sn and it is found that in both of them the EFG increases with pressure.
- Publication:
-
Physica B Condensed Matter
- Pub Date:
- April 2005
- DOI:
- 10.1016/j.physb.2005.01.413
- Bibcode:
- 2005PhyB..358..247B
- Keywords:
-
- 71.15.-m;
- 71.70.Ej;
- 61.50.KS;
- 71.20.-b;
- 71.15.Ap;
- 71.15.Mb;
- Methods of electronic structure calculations;
- Spin-orbit coupling Zeeman and Stark splitting Jahn-Teller effect;
- Electron density of states and band structure of crystalline solids;
- Basis sets and related methodology;
- Density functional theory local density approximation gradient and other corrections