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

被引：46
|
作者：
Tebboune, AbdelGhani
Rached, Djamel
Benzair, AbdelNour
Sekkal, Nadir [1 ]
Belbachir, A. H.
机构：
[1] Univ Sci & Technol Mohamed Boudiaf Oran, Dept Phys, Oran 31000, Algeria
[2] Univ Djillali Liabes Sidi Bel Abbes, Appl Mat Lab, Ctr Rech, Sidi Bel Abbes 22000, Algeria
[3] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Sidi Bel Abbes 22000, Algeria
[4] Ecole Normale Super, Dept Chim Phys, Oran, Algeria
[5] Univ Djillali Liabes Sidi Bel Abbes, Computat Mat Sci Lab, Dept Phys, Inst Sci Exactes, Sidi Bel Abbes, Algeria
[6] Phys Lab, Sidi Bel Abbes 22000, Algeria
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 12期
关键词：
D O I：
10.1002/pssb.200541356
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：2788 / 2795
页数：8
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