A comparative study for structural and electronic properties of single-crystal ScN

• Published in: Condensed Matter Physics
• Date: 2011
• Main Authors: Mohammad, R., Katircioglu, S.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2011
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120006
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: A comparative study for structural and electronic properties of single-crystal ScN / R. Mohammad, S. Katirciogl // Condensed Matter Physics. — 2011. — Т. 14, № 2. — С. 23701:1-13. — Бібліогр.: 41 назв. — англ.

A comparative study by FP-LAPW calculations based on DFT within LDA, PBE-GGA, EVex-PWco-GGA, and EVex-GGA-LDAco schemes is introduced for the structural and electronic properties of ScN in RS, ZB, WZ, and CsCl phases. According to all approximations used in this work, the RS phase is the stable grou...