Abstract
Extended Hückel tight binding (EH-TB) calculations are shown to give a satisfactory description of alkali crystals. It is found that maximization of the valence p orbital overlap is a significant factor in determining the large interatomic separation.
| Original language | English |
|---|---|
| Pages (from-to) | 72-78 |
| Number of pages | 7 |
| Journal | Journal of Solid State Chemistry |
| Volume | 65 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Nov 1 1986 |
Fingerprint
ASJC Scopus subject areas
- Inorganic Chemistry
- Physical and Theoretical Chemistry
- Materials Chemistry
Cite this
The role of p orbitals in determining the interatomic distance and the electronic band structure in alkali metal crystals. / Garfunkel, Eric; Minot, C.
In: Journal of Solid State Chemistry, Vol. 65, No. 1, 01.11.1986, p. 72-78.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - The role of p orbitals in determining the interatomic distance and the electronic band structure in alkali metal crystals
AU - Garfunkel, Eric
AU - Minot, C.
PY - 1986/11/1
Y1 - 1986/11/1
N2 - Extended Hückel tight binding (EH-TB) calculations are shown to give a satisfactory description of alkali crystals. It is found that maximization of the valence p orbital overlap is a significant factor in determining the large interatomic separation.
AB - Extended Hückel tight binding (EH-TB) calculations are shown to give a satisfactory description of alkali crystals. It is found that maximization of the valence p orbital overlap is a significant factor in determining the large interatomic separation.
UR - http://www.scopus.com/inward/record.url?scp=0022810219&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0022810219&partnerID=8YFLogxK
U2 - 10.1016/0022-4596(86)90090-3
DO - 10.1016/0022-4596(86)90090-3
M3 - Article
VL - 65
SP - 72
EP - 78
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
IS - 1
ER -