Electronic structure studies of boron and boron-rich borides

Journal Article · Tue Apr 15 04:00:00 EST 1986 · AIP Conf. Proc.; (United States)

DOI:https://doi.org/10.1063/1.35601· OSTI ID:5728827

Bullett, D W

Electronic structure calculations are reported for a wide range of boron-rich compounds. These crystallographic arrangements are generally based on the covalent linking of medium-sized clusters of boron atoms: B/sub 6/ octahedra in the hexaborides and tetraborides; B/sub 12/ icosahedra (and multiples thereof) in elemental boron, boron carbides, and a wide range of other borides; B/sub 12/ cubo-octahedra in the dodecaborides; infinite two-dimensional networks in the diborides, etc. A band picture provides an accurate description of bonding in all of these solids, although the simplest two-center interpretation of covalent bonds does not apply. In many cases the valence band is intrinsically electron deficient and some degree of defect-or impurity-induced disorder seems essential to stabilize the structure.

• Research Organization: School of Physics, University of Bath, Bath BA2 7AY, UK
• OSTI ID: 5728827
• Report Number(s): CONF-850786-
• Journal Information: AIP Conf. Proc.; (United States), Journal Name: AIP Conf. Proc.; (United States) Vol. 140:1; ISSN APCPC
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
360204 -- Ceramics
Cermets
& Refractories-- Physical Properties
BAND THEORY
BORIDES
BORON
BORON COMPOUNDS
CRYSTALLOGRAPHY
ELECTRONIC STRUCTURE
ELEMENTS
SEMIMETALS