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.

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Theoretical results on the structural and the electronic properties of MgS and MgSe are presented. The calculations were made using the full-potential linear muffin-tin orbitals (FP-LMTO) method augmented by a plane wave (PLW) basis. It was found that the electronic properties in the B1, B3 and B4 structures of these magnesium chalcogenides show good agreement compared to other works. Through these results the power of these calculation methods applied to the magnesium chalcogenides was confirmed.

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