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A case study of Fe(2)TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

机译：Fe（2）Taz（Z = Al，Ga，In）Heusler合金的案例研究：寻找半金属行为和热电

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摘要

We have computed the electronic structure and transport properties of Fe(2)TaZ (Z = Al, Ga, In) alloys by the full-potential linearized augmented plane wave (FPLAPW) method. The magnetic conduct in accordance with the Slater-Pauling rule classifies them as non-magnetic alloys with total zero magnetic moment. The semiconducting band profile and the density of states in the post DFT treatment are used to estimate the relations among various transport parameters such as Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit. The Seebeck coefficient variation and band profiles describe the p-type behavior of charge carriers. The electrical and thermal conductivity plots follow the semiconducting nature of bands along the Fermi level. The overall measurements show that semi-classical Boltzmann transport theory has well-behaved potential in predicting the transport properties of such functional materials, which may find the possibility of their experimental synthesis for future applications in thermoelectric technologies.
机译：我们通过全电位线性化增强平面波（FPLAPW）方法计算了Fe（2）TAZ（Z = Al，Ga）合金的电子结构和运输特性。根据梯形保护规则的磁导阵将它们分类为非磁性合金，总零磁矩。半导体带曲线和后DFT处理中的状态的密度用于估计各种传输参数之间的关系，例如塞伯克系数，导电性，导热系数和优异图。 Seebeck系数变化和频带配置文件描述了电荷载波的p型行为。电气和导热率沿着费丝水平遵循带状带的半导体性质。整体测量结果表明，半经典Boltzmann输运理论已经在预测这样的功能材料，其可以找到他们的实验合成的用于热电技术未来的应用的可能性的传输性能表现良好的潜力。

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  • 来源
    《RSC Advances》 |2018年第71期|共7页
  • 作者

    Khandy Shakeel Ahmad; Islam Ishtihadah; Gupta Dinesh C.; Bhat Muzzammil Ahmad; Ahmad Shabir; Dar Tanveer Ahmad; Rubab Seemin; Dhiman Shobhna; Laref A.;

  • 作者单位

    Islamic Univ Sci &

    Techonol Dept Phys Awantipora 192122 Jammu &

    Kashmir India;

    Jamia Millia Islamia Dept Phys New Delhi 110025 India;

    Jiwaji Univ Sch Studies Phys Condensed Matter Theory Grp Gwalior 474011 MP India;

    Islamic Univ Sci &

    Techonol Dept Phys Awantipora 192122 Jammu &

    Kashmir India;

    Islamic Univ Sci &

    Techonol Dept Phys Awantipora 192122 Jammu &

    Kashmir India;

    Islamic Univ Sci &

    Techonol Dept Phys Awantipora 192122 Jammu &

    Kashmir India;

    Natl Inst Technol Dept Phys Srinagar 190006 Jammu &

    Kashmir India;

    Deemed To Be Univ Dept Appl Sci Punjab Engn Coll Chandigarh India;

    King Saud Univ Coll Sci Dept Phys Riyadh Saudi Arabia;

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  • 正文语种 eng
  • 中图分类 化学;
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