Spin-polarized calculations of electronic structures in ferromagnetic and antiferromagnetic Zn_0.75TM_0.25Se (TM=Cr, Fe, Co and Ni)

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• 作者：S. Amari ; ^{siham_amari@yahoo.fr} ; S. Mé ; ç ; abih ; B. Abbar ; B. Bouhafs
• 关键词：DFT ; FPLAPW ; Electronic structure ; Magnetic property ; Spin-exchange splitting ; Magnetic moment
• 刊名：Journal of Magnetism and Magnetic Materials
• 出版年：2012
• 期刊代码：31_03048853
• 类别：ph
• 出版时间：September, 2012
• 卷：324
• 期：18
• 页码：2800-2805
• 文件大小：1138 K

摘要

In this work, we aim to examine the spin-polarized electronic band structures, the local densities of states as well as the magnetism of Zn_1鈭?em>xTM_xSe (TM=Cr, Fe, Co and Ni) diluted magnetic semiconductors in the ferromagnetic (FM) and antiferromagnetic (AFM) phases, and with 25%of TM. The calculations are performed by the developed full-potential augmented plane wave plus local orbitals method within the spin density functional theory. As exchange-correlation potential we used the generalized gradient approximation (GGA) form. We treated the ferromagnetic and antiferromagnetic phases and we found that all compounds are stable in the ferromagnetic structure. Structural properties are computed after total energy minimization. Our results show that the cohesive energies of Zn_0.75TM_0.25Se are greater than that of zinc blende ZnSe. We discuss the electronic structures, total and partial densities of states, local moments and the p-d exchange splitting. Furthermore, we found that p-d hybridization reduces the local magnetic moment of TM and produces small local magnetic moments on the nonmagnetic Zn and Se sites. We found also that in the AFM phase the TM local magnetic moments are smaller than in the FM phase; this is due to the greater interaction of the TM d-up and d-down orbitals.