Self-Interaction Free Relativistic Local Spin Density Approximation: Equivalent of Hund{close_quote}s Rules in {ital {gamma}} -Ce

Journal Article · Sat Nov 01 04:00:00 EST 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.79.3970· OSTI ID:553122

Beiden, S V; Gehring, G A ^[1]; Temmerman, W M; Szotek, Z ^[2]

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1. Physics Department, University of Sheffield, Sheffield (United Kingdom)
2. Daresbury Laboratory, Warrington, WA4 4AD, Cheshire (United Kingdom)

In this Letter we present an {ital ab initio,} density functional theory, justification for the validity of Hund{close_quote}s type of rules in the solid state with localized electrons. We demonstrate that an orbital dependent functional, such as the self-interaction-corrected local spin density, is capable of fully describing the localized nature of the f state, so that all three Hund{close_quote}s rules are fulfilled. We argue this on the basis of linear-muffin-tin-orbital calculations in the atomic-sphere approximation for the {gamma} phase of Ce. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 553122
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 20 Vol. 79; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
CERIUM
CORRECTIONS
DIRAC EQUATION
ELECTRONIC STRUCTURE
MUFFIN-TIN POTENTIAL
ORBITAL ANGULAR MOMENTUM
RELATIVISTIC RANGE