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首页> 外文期刊>Physica, B. Condensed Matter >Magnetic and structural properties of Cr-based diluted magnetic semiconductors and alloys
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Magnetic and structural properties of Cr-based diluted magnetic semiconductors and alloys

机译：Cr基稀磁半导体和合金的磁性和结构性能

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摘要

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 angstrom. 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.
机译：我们通过使用局部自旋密度泛函理论对Cr掺杂的GaN，CrN / ScN超晶格和线性松饼-锡轨道方法应用超级电池方法来预测这些新型稀磁半导体（DMS），超晶格及其CrxSc1的结构和磁性-xN合金。如果化合物膨胀8％，并且在铁磁（FM）状态下相变得稳定，则对于岩石盐（RS）结构可获得CrN的整体能量最小值。稳定状态的整体能量最小值出现在3.9埃的面内晶格常数处。此外，还详细研究了单晶CrN / ScN超晶格和Cr1-xScxN合金的结构和光学性质。我们报告了在21 GPa的静水压力下，从纤锌矿（w-CrN）到六角形（h-ScN）的同构相变，这与异常的光学和压电特性有关。

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