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Title: Low-lying energy spectrum of the cerium dimer

Abstract

The electronic structure of Ce{sub 2} is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of the occupied 4f states. The model allows for an analytical solution, which is discussed along with the numerical analysis. The energy spectrum is a result of the interplay between the 4f valence bond exchange, the 4f Coulomb repulsion, and the spin-orbit coupling. The calculated ground state is the even {Omega}={Lambda}={Sigma}=0 level, the lowest excitations situated at {approx}30 K are the odd {Omega}={Lambda}={Sigma}=0 state and the {sup 3}6{sub 5} doublet ({Omega}={+-}5,{Lambda}={+-}6,{Sigma}={+-}1). The calculated magnetic susceptibility displays different behavior at high and low temperatures. In the absence of the spin-orbit coupling the ground state is the {sup 3}{Sigma}{sub g}{sup -} triplet. The results are compared with other many-electron calculations and experimental data.

Authors:
 [1];  [2]
  1. Frumkin Institute of Physical Chemistry and Electrochemistry of Russian Academy of Sciences, Leninskii pr. 31, 119991 Moscow (Russian Federation)
  2. (Russian Federation)
Publication Date:
OSTI Identifier:
22051300
Resource Type:
Journal Article
Journal Name:
Physical Review. A
Additional Journal Information:
Journal Volume: 84; Journal Issue: 1; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1050-2947
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANALYTICAL SOLUTION; CERIUM; CHEMICAL BONDS; COULOMB FIELD; DIMERS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY SPECTRA; GROUND STATES; L-S COUPLING; MAGNETIC SUSCEPTIBILITY; NUMERICAL ANALYSIS; TRIPLETS; VALENCE

Citation Formats

Nikolaev, A. V., and Skobeltsyn Institute of Nuclear Physics, Moscow State University, Vorob'evy Gory 1/2, 119991, Moscow. Low-lying energy spectrum of the cerium dimer. United States: N. p., 2011. Web. doi:10.1103/PHYSREVA.84.012512.
Nikolaev, A. V., & Skobeltsyn Institute of Nuclear Physics, Moscow State University, Vorob'evy Gory 1/2, 119991, Moscow. Low-lying energy spectrum of the cerium dimer. United States. doi:10.1103/PHYSREVA.84.012512.
Nikolaev, A. V., and Skobeltsyn Institute of Nuclear Physics, Moscow State University, Vorob'evy Gory 1/2, 119991, Moscow. Fri . "Low-lying energy spectrum of the cerium dimer". United States. doi:10.1103/PHYSREVA.84.012512.
@article{osti_22051300,
title = {Low-lying energy spectrum of the cerium dimer},
author = {Nikolaev, A. V. and Skobeltsyn Institute of Nuclear Physics, Moscow State University, Vorob'evy Gory 1/2, 119991, Moscow},
abstractNote = {The electronic structure of Ce{sub 2} is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of the occupied 4f states. The model allows for an analytical solution, which is discussed along with the numerical analysis. The energy spectrum is a result of the interplay between the 4f valence bond exchange, the 4f Coulomb repulsion, and the spin-orbit coupling. The calculated ground state is the even {Omega}={Lambda}={Sigma}=0 level, the lowest excitations situated at {approx}30 K are the odd {Omega}={Lambda}={Sigma}=0 state and the {sup 3}6{sub 5} doublet ({Omega}={+-}5,{Lambda}={+-}6,{Sigma}={+-}1). The calculated magnetic susceptibility displays different behavior at high and low temperatures. In the absence of the spin-orbit coupling the ground state is the {sup 3}{Sigma}{sub g}{sup -} triplet. The results are compared with other many-electron calculations and experimental data.},
doi = {10.1103/PHYSREVA.84.012512},
journal = {Physical Review. A},
issn = {1050-2947},
number = 1,
volume = 84,
place = {United States},
year = {2011},
month = {7}
}