Electronic band structure, phase stability, magnetic and thermoelectric characteristics of the quaternary Heusler alloys CoCuZrAs and CoRhMoAl: Insights from DFT computations

Mushtaq, Muhammad; Khalid, Saubia; Sattar, Md. Abdus; Khenata, R.; Seddik, T.; Dar, Sajad Ahmad; Muhammad, Iltaf; Omran, S. Bin

doi:10.1016/j.inoche.2020.108384

Cited by 5 publications

(1 citation statement)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The discovery of Heusler compounds has been greatly applied in spintronics, shape memory, thermoelectrics, and a tremendous domain of functionalities. Changing elements afforded Heusler alloys multiple functionalities, which led to a broad range of interest [1][2][3][4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Full-Heusler Alloys Sc2TiAl and Sc2TiSi Using the FP-LAPW Method

et al. 2023

Self Cite

View full text Add to dashboard Cite

In this article, the structural, elastic, electronic, and magnetic characteristics of both regular and inverse Heusler alloys, Sc2TiAl and Sc2TiSi, were investigated using a full-potential, linearized augmented plane-wave (FP-LAPW) method, within the density functional theory. The optimized structural parameters were determined from the minimization of the total energy versus the volume of the unit cell. The band structure and DOS calculations were performed within the generalized gradient approximation (GGA) and modified Becke–Johnson approaches (mBJ-GGA), employed in the Wien2K code. The density of states (DOS) and band structure (BS) indicate the metallic nature of the regular structure of the two compounds. The total spin magnetic moments for the two compounds were consistent with the previous theoretical results. We calculated the elastic properties: bulk moduli, B, Poisson’s ratio, ν, shear modulus, S, Young’s modulus (Y), and the B/s ratio. Additionally, we used Blackman’s diagram and Every’s diagram to compare the elastic properties of the studied compounds, whereas Pugh’s and Poisson’s ratios were used in the analysis of the relationship between interatomic bonding type and physical properties. Mechanically, we found that the regular and inverse full-Heusler compounds Sc2TiAl and Sc2TiSi were stable. The results agree with previous studies, providing a road map for possible uses in electronic devices.

show abstract