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, A. J.
N1 - Funding Information:
This work was supported by the National Science Foundation (DMR grant number 82-16543) and a computing grant from its Office for Advanced Scientific Computing). The excellent service at the University of Minnesota Computing Center is greatly appreciated.
Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1986/9
Y1 - 1986/9
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.
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U2 - 10.1016/0304-8853(86)90076-4
DO - 10.1016/0304-8853(86)90076-4
M3 - Article
AN - SCOPUS:0022783643
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 -