Fragment formalism in main-group solids: Applications to AlB sub 2 , CaAl sub 2 Si sub 2 , BaAl sub 4 , and related materials
Journal Article
·
· Journal of Physical Chemistry; (USA)
OSTI ID:6711542
- Univ. of Chicago, IL (USA)
Some aspects of the structures of the anion nets in the CaAl{sub 2}Si{sub 2} and BaAl{sub 4} structure types are investigated by using the techniques of tight-binding theory. The authors examine the factors that stabilize main-group compounds that adopt AlB{sub 2}, CaIn{sub 2}, and CaAl{sub 2}Si{sub 2} structures types for similar electron counts, i.e., the half-filled band. Traditional molecular orbital concepts and the method of moments are combined to compare the two structural isomers CaAl{sub 2}Si{sub 2} and BaAl{sub 4}. Furthermore, we utilize two-dimensional pieces of these two structures as fundamental building blocks to form other main-group compounds.
- OSTI ID:
- 6711542
- Journal Information:
- Journal of Physical Chemistry; (USA), Vol. 2:1; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:6711542
Related Subjects
36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBORANES
STRUCTURAL MODELS
ORGANOMETALLIC COMPOUNDS
CALCULATION METHODS
CRYSTAL STRUCTURE
DATA ANALYSIS
MATHEMATICAL MODELS
THEORETICAL DATA
BORON COMPOUNDS
CARBON COMPOUNDS
DATA
INFORMATION
NUMERICAL DATA
ORGANIC BORON COMPOUNDS
ORGANIC COMPOUNDS
360602* - Other Materials- Structure & Phase Studies
400201 - Chemical & Physicochemical Properties
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBORANES
STRUCTURAL MODELS
ORGANOMETALLIC COMPOUNDS
CALCULATION METHODS
CRYSTAL STRUCTURE
DATA ANALYSIS
MATHEMATICAL MODELS
THEORETICAL DATA
BORON COMPOUNDS
CARBON COMPOUNDS
DATA
INFORMATION
NUMERICAL DATA
ORGANIC BORON COMPOUNDS
ORGANIC COMPOUNDS
360602* - Other Materials- Structure & Phase Studies
400201 - Chemical & Physicochemical Properties