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

Journal Article · Sat Dec 15 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.11637· OSTI ID:5882042

Sigalas, M ^[1]; Bacalis, N C ^[2]; Papaconstantopoulos, D A; Mehl, M J ^[3]; Switendick, A C ^[4]

---

1. Research Center of Crete, GR-Heraklion (Greece)
2. National Hellenic Research Foundation, Athens (Greece)
3. Complex Systems Theory Branch,Naval Research Laboratory, Washington, DC (USA)
4. Sandia National Laboratories, Albuquerque, NM (USA)

Augmented-plane-wave calculations within the local-density approximation of the total energy of the solid alkali metals H, Li, Na, K, Rb, and Cs predict that except in Rb at {ital T}=0 K the fcc structure is more stable than the bcc, which agrees with experiments for Li and Na.

• OSTI ID: 5882042
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:18; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALKALI METALS
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
DENSITY
ELASTICITY
ELEMENTS
ENERGY
FCC LATTICES
FUNCTIONALS
FUNCTIONS
HYDROGEN
MECHANICAL PROPERTIES
METALS
NONMETALS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
SOLIDS
STABILITY
TENSILE PROPERTIES
VARIATIONAL METHODS