Pseudopotential total-energy calculations of column-V acceptors in ZnSe

✍ Scribed by K.W. Kwak; R.D. King-Smith; David Vanderbilt

• Book ID: 103937514
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 442 KB
• Volume: 185
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(93)90230-4

✦ Synopsis

We demonstrate the applicability of a recently developed ultra-soft pseudopotential scheme to the study of point defects in II-VI semiconductors.

While conventional pseudopotentials typically treat all but the most loosely bound atomic levels as core states, the present scheme allows us to treat the Zn 3d states with a modest plane-wave cutoff, and thus to include the Zn d-shell as a valence shell. Moreover, the nitrogen p-states can be treated as easily as those of the heavier column-V dopants within this scheme. As a preliminary application, we study the total energy of column-V acceptors (N, P and As) as a function of structural degrees of freedom in ZnSe, with particular attention to the bond-breaking instability which has been proposed

by Chadi as a mechanism for dopant self-compensation.