Comment on Total-energy calculations of solid H, Li, Na, K, Rb, and Cs''

Journal Article · Wed Apr 01 04:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.7503· OSTI ID:7043573

Boettger, J C ^[1]; Trickey, S B ^[2]; Nobel, J A ^[3]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Center for Materials Science, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
3. Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, Gainesville, Florida 32611 (United States)

The presentation of recent augmented-plane-wave calculations of alkali-metal equilibrium crystal structures by Sigalas {ital et} {ital al}. (Phys. Rev. B 42, 11 637 (1990)) ignored what is known from both non-muffin-tin- (all-electron and pseudopotential) and muffin-tin-orbital calculations about the ground-state symmetry of those metals, and in some instances contradicted it. To illustrate the problem we give a thorough summary of the situation in Li, with brief remarks on other systems.

• OSTI ID: 7043573
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:13; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104 -- Metals & Alloys-- Physical Properties
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALI METALS
CESIUM
CRYSTAL STRUCTURE
ELEMENTS
ENERGY LEVELS
EQUATIONS
EQUATIONS OF STATE
GROUND STATES
HYDROGEN
LITHIUM
METALS
MUFFIN-TIN POTENTIAL
NONMETALS
POTASSIUM
POTENTIALS
RUBIDIUM
SODIUM
SOLIDS