Phys. Rev. B 32, 2689–2692 (1985)Structural and chemical changes in binary versus ternary tetrahedral semiconductors
The properties of a prototype ternary semiconductor with the chalcopyrite structure—MgSiP2—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., MgSiP2). © 1985 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.32.2689
DOI:
10.1103/PhysRevB.32.2689
PACS:
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