Khandy Shakeel Ahmad, Islam Ishtihadah, Gupta Dinesh C, Bhat Muzzammil Ahmad, Ahmad Shabir, Dar Tanveer Ahmad, Rubab Seemin, Dhiman Shobhna, Laref A
Department of Physics, Islamic University of Science and Techonology Awantipora Jammu and Kashmir 192122 India
Department of Physics, Jamia Millia Islamia New Delhi 110025 India.
RSC Adv. 2018 Dec 7;8(71):40996-41002. doi: 10.1039/c8ra04433c. eCollection 2018 Dec 4.
We have computed the electronic structure and transport properties of FeTaZ (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.
我们采用全势线性缀加平面波（FPLAPW）方法计算了FeTaZ（Z = Al、Ga、In）合金的电子结构和输运性质。根据斯莱特-泡利规则，其磁导率将它们归类为总磁矩为零的非磁性合金。在密度泛函理论（DFT）后处理中的半导体能带分布和态密度用于估计各种输运参数之间的关系，如塞贝克系数、电导率、热导率和品质因数。塞贝克系数变化和能带分布描述了电荷载流子的p型行为。电导率和热导率曲线遵循沿费米能级的能带半导体性质。总体测量结果表明，半经典玻尔兹曼输运理论在预测此类功能材料的输运性质方面具有良好的潜力，这可能为它们在热电技术中的未来应用进行实验合成提供可能性。
