The electronic structures of uranium borides from local spin density functional calculations
β Scribed by S.F. Matar; J. Etourneau
- Book ID
- 117780606
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 948 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1466-6049
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π SIMILAR VOLUMES
The electronic structures of U Fe Sn and UFe Ge are self-consistently calculated within 2 2 2 2 Ε½ . the local density functional theory using the augmented spherical wave ASW method. Calculations are scalar relativistic. The experimentally observed Pauli paramagnetic behavior of the two systems is a
The geometry, electronic structure, and photoelectron spectra of Sb, and Sb, have been investigated employing the LCGTO-MP-LSD method. For both molecules the geometrical and spectroscopic constants computed using the VWN potential are in very good agreement with the available experimental data. The
Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function