Density Functional Theory of Crystal Field Quasiparticle Excitations and the {ital Ab Initio} Calculation of Spin Hamiltonian Parameters

Journal Article · Mon Sep 01 00:00:00 EDT 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.79.2546· OSTI ID:542690

Brooks, M S ^[1]; Eriksson, O; Johansson, B ^[2]; Eriksson, O; Wills, J M ^[3]

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1. European Commission, Joint Research Centre, Institute for Transuranium Elements, Postfach 2340, D-76125 Karlsruhe (Federal Republic of Germany)
2. Condensed Matter Theory Group, Institute of Physics, University of Uppsala, Box 530, S-75121, Uppsala (Sweden)
3. Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

We show, by carefully examining the change of total energy in constrained variational calculations using the local spin density approximation, that crystal field excitations in normal rare earths are quasiparticles composed of a 4f excitation plus its associated cloud of shielding conduction electrons. Total energy calculations, which properly exclude the self-interaction of the nonspherical part of the 4f densities, are then used to calculate crystal field energies and the corresponding spin Hamiltonian parameters of TmSb and PrSb, accurately from first principles. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 542690
• Journal Information: Physical Review Letters, Vol. 79, Issue 13; Other Information: PBD: Sep 1997
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
TRANSITION ELEMENT COMPOUNDS
ELECTRONIC STRUCTURE
QUASI PARTICLES
VARIATIONAL METHODS
CRYSTAL FIELD
ANTIMONIDES
SAMARIUM COMPOUNDS
ELECTRON DENSITY
EXCITATION