Abstract
The properties of a prototype ternary semiconductor with the chalcopyrite structure—MgSi—are studied as a function of lattice constant, tetragonal distortion, and anion displacement with the use of the ab initio density-functional method. This system is then used as a general model for understanding the chemical and structural differences between a binary tetrahedral semiconductor (e.g., zinc blende) and its isoelectronic ternary analog (e.g., MgSi).
- Received 13 May 1985
DOI:https://doi.org/10.1103/PhysRevB.32.2689
©1985 American Physical Society