Abstract
Ground and excited state properties of rare-earth metals are investigated by means of total energy calculations in the local density approximation using the linearized muffin-tin orbital band structure method. Equilibrium lattice constants, bulk moduli and cohesive energies obtained for the rare-earth series are found to be in good agreement with experimental trends. The localization of the 4f electrons in the rare-earths is discussed and compared with that of the 5f electrons in the actinides. The relation between the structural sequence observed in the rare-earths and d-band occupancy is examined. The 4f excitation energies and intra-atomic Coulomb correlations-obtained by taking the difference in total energy of the appropriate final states-are compared with the results of photoemission and inverse photoemission experiments. A comparison of the localization of the 4f electrons in the rare-earths with that of the 5f electrons in the actinides is presented using additional results obtained for the actinide metals with the same approach.
| Original language | English |
|---|---|
| Pages (from-to) | 139-150 |
| Number of pages | 12 |
| Journal | Journal of Magnetism and Magnetic Materials |
| Volume | 61 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1986 |
Fingerprint
ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Local density total energy description of ground and excited state properties of the rare earth metals. / Min, B. I.; Jansen, H. J F; Oguchi, T.; Freeman, Arthur J.
In: Journal of Magnetism and Magnetic Materials, Vol. 61, No. 1-2, 1986, p. 139-150.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Local density total energy description of ground and excited state properties of the rare earth metals
AU - Min, B. I.
AU - Jansen, H. J F
AU - Oguchi, T.
AU - Freeman, Arthur J
PY - 1986
Y1 - 1986
N2 - Ground and excited state properties of rare-earth metals are investigated by means of total energy calculations in the local density approximation using the linearized muffin-tin orbital band structure method. Equilibrium lattice constants, bulk moduli and cohesive energies obtained for the rare-earth series are found to be in good agreement with experimental trends. The localization of the 4f electrons in the rare-earths is discussed and compared with that of the 5f electrons in the actinides. The relation between the structural sequence observed in the rare-earths and d-band occupancy is examined. The 4f excitation energies and intra-atomic Coulomb correlations-obtained by taking the difference in total energy of the appropriate final states-are compared with the results of photoemission and inverse photoemission experiments. A comparison of the localization of the 4f electrons in the rare-earths with that of the 5f electrons in the actinides is presented using additional results obtained for the actinide metals with the same approach.
AB - Ground and excited state properties of rare-earth metals are investigated by means of total energy calculations in the local density approximation using the linearized muffin-tin orbital band structure method. Equilibrium lattice constants, bulk moduli and cohesive energies obtained for the rare-earth series are found to be in good agreement with experimental trends. The localization of the 4f electrons in the rare-earths is discussed and compared with that of the 5f electrons in the actinides. The relation between the structural sequence observed in the rare-earths and d-band occupancy is examined. The 4f excitation energies and intra-atomic Coulomb correlations-obtained by taking the difference in total energy of the appropriate final states-are compared with the results of photoemission and inverse photoemission experiments. A comparison of the localization of the 4f electrons in the rare-earths with that of the 5f electrons in the actinides is presented using additional results obtained for the actinide metals with the same approach.
UR - http://www.scopus.com/inward/record.url?scp=0022783643&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0022783643&partnerID=8YFLogxK
U2 - 10.1016/0304-8853(86)90076-4
DO - 10.1016/0304-8853(86)90076-4
M3 - Article
VL - 61
SP - 139
EP - 150
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - 1-2
ER -