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首页> 外文期刊>Materials science >Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Ca_(0.75)TM_(0.25)O (TM = Fe, Co and Ni) in the rock salt (B1) phase
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Spin-polarized structural, electronic and magnetic properties of diluted magnetic semiconductors Ca_(0.75)TM_(0.25)O (TM = Fe, Co and Ni) in the rock salt (B1) phase

机译：盐岩（B1）相中稀磁半导体Ca_（0.75）TM_（0.25）O（TM = Fe，Co和Ni）的自旋极化结构，电子和磁性

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摘要

The structural, electronic and magnetic properties of the diluted magnetic semiconductors (DMSs) Ca_(0.75)TM_(0.25)O (TM = Fe, Co and Ni) were investigated in the rock salt (B1) phase using the full potential linearized augmented plan wave plus orbital (FP-L/APW+lo) method based on spin-polarized density functional theory (SDFT). The lattice constants, bulk modulii, spin-polarized band structures and total and local densities of states have been computed. We calculated the spin-exchange splitting energies △E~c and △E~v produced by Fe, Co and Ni-3d states and the results indicate that the effective potential for the minority spin is more attractive than that of the majority spin. The s-d exchange constant N_0 α (conduction band) and p-d exchange constant N_0 β (valence band) were calculated. The magnetic moment value per Fe, Co and Ni impurity atom is found to be 3.59, 2.59 and 1.59 μB. The hybridization between Ca-p and TM-3d reduces the local magnetic moment of TM and produces small local magnetic moment on the non magnetic Ca and O sites. The Fe, Co and Ni-3d half-filled electrons have been treated as valence electrons and due to their hybridization, the ternary alloys Ca_(0.75)TM_(0.25)O (TM = Fe, Co and Ni) have well defined spin-up and spin-down band structures.
机译：使用全势线性化增强计划研究了在盐岩（B1）相中稀磁半导体（DMS）Ca_（0.75）TM_（0.25）O（TM = Fe，Co和Ni）的结构，电子和磁性性质基于自旋极化密度泛函理论（SDFT）的波加轨道（FP-L / APW + lo）方法。计算出晶格常数，体模，自旋极化能带结构以及状态的总密度和局部密度。我们计算了Fe，Co和Ni-3d态产生的自旋交换分裂能△E〜c和△E〜v，结果表明少数自旋的有效电势比多数自旋的有效电势更具吸引力。计算s-d交换常数N_0α（导带）和p-d交换常数N_0β（价带）。发现每个Fe，Co和Ni杂质原子的磁矩值为3.59、2.59和1.59μB。 Ca-p与TM-3d之间的杂交降低了TM的局部磁矩，并在非磁性的Ca和O位点产生了较小的局部磁矩。 Fe，Co和Ni-3d半填充电子已被视为价电子，由于它们的杂化，三元合金Ca_（0.75）TM_（0.25）O（TM = Fe，Co和Ni）具有明确的自旋能向上和向下旋转的波段结构。

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  • 来源
    《Materials science》 |2013年第9期|329-335|共7页
  • 作者

    B.Ghebouli; M.A.Ghebouli; M.Fatmi; A.Bouhemadou; R.Khenata; D.Rashed;

  • 作者单位

    Laboratory for Studying of Surfaces and Interfaces of Solids Materials, Department of Physics, Faculty of Sciences, University of Setif, 19000, (ALGERIA);

    Department of Physics, Universitary Center, Bordj Bou-Arreridj, 34000, (ALGERIA);

    Laboratory of Physics and Mechanical of Metallics Materials, University of Setif, 19000, (ALGERIA);

    Laboratory for Developing New Materials and their Caracterization, Department of Physics, Faculty of Sciences, University of Setif, 19000, (ALGERIA),Department of Physics and Astronomy, College of Sciences, King Saud University, P.O. Box 2455, Riyadh 11451, (SAUDI ARABIA);

    Laboratory of Quantum Physics and Mathematical Modelisation, Department of Technology, University of Mascara, 29000, (ALGERIA);

    Laboratory of Magnetic Materials, Faculty of Sciences, University of Djillali Liabes of Sidi Bel-Abbes, 22000, (ALGERIA);

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  • 正文语种 eng
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  • 关键词

    Ab-initio calculation; FP-L/APW+lo; Diluted magnetic semiconductors; Magnetic moment;

    机译：从头算起;FP-L / APW + lo;稀释的磁性半导体;磁矩;

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