First-principles calculation of the electronic structure of condensed spin-polarized excited triplet-state helium

Journal Article · Tue Aug 15 04:00:00 EDT 1995 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.52.R5487· OSTI ID:90533

LaViolette, R A; Godin, T J; Switendick, A C ^[1]

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1. Idaho National Engineering Laboratory, P.O. Box 1625, Idaho Falls, Idaho 83415-2208 (United States)

The excited triplet-state (1{ital s}2{ital s},{sup 3}{ital S}) helium atom (He{sup *}) is long-lived (2.5 h) in isolation. We have investigated the properties of a hypothetical condensed phase of spin-polarized He{sup *} on the bcc and fcc lattices using density-functional theory and the full-potential linear-augmented-plane-wave method. We found that each lattice provides over 1 eV of binding as a metallic {ital s}-{ital p} ferromagnet with a 1-eV indirect gap, and a 4-eV direct gap, between the occupied spin-up and the unoccupied spin-down bands. The surprising existence of such a gap suggests that condensed He{sup *} might also be metastable.

• Research Organization: Idaho National Engineering Lab
• DOE Contract Number: AC07-76ID01570; AC07-94ID13223
• OSTI ID: 90533
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 8 Vol. 52; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
BCC LATTICES
ELECTRONIC STRUCTURE
ENERGY GAP
EXCITED STATES
FCC LATTICES
HELIUM
SPIN ORIENTATION
TRIPLETS