Crystal-field levels and magnetic susceptibility in PuO2 -: art. no. 195102

被引：52

作者：

Colarieti-Tosti, M

Eriksson, O

Nordström, L

Wills, J

Brooks, MSS

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] European Commiss, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe, Germany

[3] Los Alamos Natl Lab, Ctr Mat Sci, Los Alamos, NM 87545 USA

[4] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.65.195102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ground-state electronic structure and crystal-field levels of PuO2 have been calculated by means of a symmetry constrained local density approximation to density-functional theory in terms of total energy differences. The calculated Gamma(1) (ground state) to Gamma(4) (first excited state) excitation energy of 99 meV is in reasonable agreement with the measured value 123 meV from inelastic-neutron-scattering experiments. The measured magnetic susceptibility has been analyzed and its discrepancy with neutron-scattering results is partially removed by the introduction of antiferromagnetic exchange enhancement.

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页码：1 / 7

页数：7

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