Linear augmented-Slater-type-orbital method for electronic-structure calculations. II. bcc, fcc, and hcp W

Journal Article · Tue Oct 15 00:00:00 EDT 1985 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.32.4876· OSTI ID:5229632

Davenport, J W; Weinert, M; Watson, R E

We have applied the linear augmented-Slater-type-orbital method to study the cohesive energy and structural energy difference for the bcc, fcc, and hcp phases of tungsten at the experimental volume. We have made a careful study of the convergence of the total energy with basis-set size and with the number of special points used in sampling the Brillouin zone. We find that the fcc phase lies 19 millihartrees above the bcc in good agreement with other calculations and the hcp 24 millihartrees above. We present projected densities of states for the bcc and fcc phases.

• Research Organization: Department of Physics, Brookhaven National Laboratory, Upton, New York 11973
• DOE Contract Number: AC02-76CH00016
• OSTI ID: 5229632
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 32:8; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BCC LATTICES
BRILLOUIN ZONES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY-LEVEL DENSITY
FCC LATTICES
FUNCTIONALS
FUNCTIONS
HCP LATTICES
HEXAGONAL LATTICES
LCAO METHOD
METALS
MUFFIN-TIN POTENTIAL
PHYSICAL PROPERTIES
POTENTIALS
SELF-CONSISTENT FIELD
SLATER METHOD
TRANSITION ELEMENTS
TUNGSTEN
ZONES