Ground-state properties of lanthanum: Treatment of extended-core states

Journal Article · Fri Mar 15 04:00:00 UTC 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.6388· OSTI ID:5764776

Singh, D ^[1]

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1. Naval Research Laboratory, Washington, D.C. 20375-5000 (US)

Three related techniques for performing accurate electronic-structure and total-energy calculations for systems with extended, so-called semicore, states are described. Total-energy calculations performed using the three methods are reported for fcc lanthanum. The convergence properties and relative accuracies of the three techniques are discussed. They are found to yield results in good agreement with each other and consistent with the available experimental data when well-converged calculations are performed. Highly accurate calculations are reported for the bcc phase, using one of these techniques, and a prediction of the bcc-fcc energy difference is reported.

• OSTI ID: 5764776
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:8; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656002 -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
FCC LATTICES
GROUND STATES
LANTHANUM
METALS
RARE EARTHS