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Chen, X., Zhang, X., Gao, J., Li, Q., Shao, Z., Lin, H., et al. (2021) Computational Search for Better Thermoelectric Performance in Nickel-Based Half-Heusler Compounds. ACS Omega, 6, 18269-18280.
https://doi.org/10.1021/acsomega.1c02172

has been cited by the following article:

• TITLE: Investigation Insights into Thermoelectric Materials of Ni-Based Heusler Alloys: First-Principles Calculations

  AUTHORS: Zhengxu Li, Yaping Li, Sujun Guan, Lijun Wang, Taishu Chishima, Hiroyuki Yoshida, Ryosuke Yamagata, Takaomi Itoi, Yun Lu

  KEYWORDS: Ni Alloy System, Heusler Alloy, First-Principles Calculation, DOS, Band Construction, Thermoelectric Property

  JOURNAL NAME: Journal of Materials Science and Chemical Engineering, Vol.14 No.6, June 23, 2026

  ABSTRACT: Ni-based Heusler alloys, as intermetallic compounds and high-temperature alloys, possess superior properties, including high-temperature oxidation resistance, corrosion resistance, and excellent advantages for application as thermoelectric materials. Herein, a screening study of Ni-based Heusler alloys was carried out using first-principles calculations combined with the BoltzTraP software, focusing on investigating their electronic structure and density of states (DOS) with the aim of achieving a high thermoelectromotive force. Studies on the Heusler alloys have confirmed that their valence electron density is equal to 6, accompanied by a sharp DOS mutation near the Fermi level. Based on Mott theory, this gives rise to a large Seebeck coefficient, enabling a breakthrough in the longstanding limitation of the low Seebeck coefficient of conventional Heusler alloys used as thermoelectric materials.