کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1813211 | 1025632 | 2010 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Magnetic and structural properties of Cr-based diluted magnetic semiconductors and alloys Magnetic and structural properties of Cr-based diluted magnetic semiconductors and alloys](/preview/png/1813211.png)
We applied supercell approach by using local spin density functional theory for Cr-doped GaN, CrN/ScN superlattices and the linear muffin-tin orbital method to predict the structural and magnetic properties of these novel diluted magnetic semiconductors (DMS), superlattices and their CrxSc1−xN alloys. The global energy minimum of CrN is obtained for rocksalt (RS) structure if the compound is expanded by 8% and the phase becomes stable in the ferromagnetic (FM) state. The global energy minimum for the stable state occurs at in-plane lattice constant of 3.9 Å. In addition, the structural and optical properties of single crystal CrN/ScN superlattices and Cr1−xScxN alloys are studied in detail. We report an isostructural phase transition from wurtzite (w-CrN) to hexagonal (h-ScN) at a hydrostatic pressure of 21 GPa which is associated with anomalous optical and piezoelectric properties.
Journal: Physica B: Condensed Matter - Volume 405, Issue 3, 1 February 2010, Pages 951–954