Abstract
A new type of total-energy functional for semiconductors is proposed, using a form based on an approximate quantum-mecahnical analysis. Two new types of terms are included: pair terms giving a matrix description of an atoms local environment, and cluster terms describing the ring topology. The scheme reproduces both the covalent and metallic behavior of semiconductor materials in the appropriate limits. A parametrized form of the scheme is applied to Si.
| Original language | English |
|---|---|
| Pages (from-to) | 1247-1250 |
| Number of pages | 4 |
| Journal | Physical Review B |
| Volume | 41 |
| Issue number | 2 |
| DOIs | |
| State | Published - 1990 |