Structural and electronic properties of ScSb, ScAs, ScP and ScN

Abstract

Abstract The structural and electronic properties of ScSb, ScAs, ScP and ScN III–V materials are investigated within a version of the first‐principles full potential linear muffin‐tin orbitals method (FPLMTO) that enables an accurate treatment of the interstitial regions. At high pressure, the transition from rocksalt (B1) to CsCl (B2) structure is found to be possible. The zinc blende phase is also investigated and is found to give a semiconductor behavior with a wide bandgap to all our materials. The latter is direct at X for ScAs, ScSb, ScP. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)