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Effects of 3d and 4d transition metal substitutional impurities on the electronic properties of CrO_2

机译:3d和4d过渡金属取代杂质对CrO_2电子性能的影响

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摘要

We present first-principles-based density functional theory calculations of the electronic and magnetic structure of CrO_2 with 3d and Ad substitutional impurities. We find that the half-metallicity of CrO_2 remains intact for the ground state of all of the calculated substitutions. We also observe two periodic trends as a function of the number of valence electrons: if the substituted atom has six or fewer valence electrons, the number of down spin electrons associated with the impurity ion is zero, resulting in ferromagnetic alignment of the impurity magnetic moment with the magnetization of the CrO_2 host. For substituent atoms with eight to ten valence electrons (with the exception of Ni), the number of down-spin electrons contributed by the impurity ion remains fixed at three as the number contributed to the majority increases from one to three resulting in antiferromagnetic alignment between impurity moment and host magnetization. In impurities with seven valence electrons, the zero down-spin and threse down-spin configurations are very close in energy. At 11 valence electrons, the energy is minimized when the substituent ion contributes five down-spin electrons. The moments on the 4d impurities, particularly Nb and Mo, tend to be delocalized compared with those of the 3ds.
机译:我们提出了基于第一原理的具有3d和Ad替代杂质的CrO_2的电子和磁性结构的密度泛函理论计算。我们发现,对于所有计算的取代基态,CrO_2的半金属性均保持不变。我们还观察到两个与价电子数量有关的周期性趋势:如果被取代的原子具有六个或更少的价电子,则与杂质离子相关的向下自旋电子的数量为零,从而导致杂质磁矩的铁磁排列CrO_2主体的磁化。对于具有8到10个价电子(Ni除外)的取代原子,由杂质离子贡献的自旋电子的数量保持固定为3,因为贡献给大多数电子的数量从1增加到3,从而导致反铁磁排列杂质矩和主体磁化强度。在具有七个价电子的杂质中,零下旋和三下旋构型的能量非常接近。在11个价电子处,当取代基离子贡献5个下旋电子时,能量最小化。与3ds杂质相比,4d杂质(尤其是Nb和Mo)上的力矩趋于离域。

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  • 来源
    《Physical review》 |2012年第23期|235124.1-235124.10|共10页
  • 作者单位

    Department of Mathematics & Computer Science, University of Maryland Eastern Shore, Princess Anne, MD 21853, USA;

    Centerfor Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35401, USA,Department of Physics, University of Alabama, University of Alabama, Tuscaloosa, AL 35401, USA;

    Centerfor Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35401, USA,Department of Physics, University of Alabama, University of Alabama, Tuscaloosa, AL 35401, USA;

    Centerfor Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35401, USA,Department of Physics, University of Alabama, University of Alabama, Tuscaloosa, AL 35401, USA;

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  • 正文语种 eng
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  • 关键词

    manganites; magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields;

    机译:锰矿;磁电子学自旋电子学:利用自旋极化传输或集成磁场的设备;

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