First Principles Study of New d0 Half-Metallic Ferromagnetism in CsBaC Ternary Half-Heusler Alloy View Full Text


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Article Info

DATE

2022-09-20

AUTHORS

Debidatta Behera, Jisha Annie Abraham, Ramesh Sharma, Sanat Kumar Mukerjee, Ekta Jain

ABSTRACT

The structural, elastic, electrical, and magnetic properties of the novel d0 half-Heusler alloy CsBaC were studied using first-principles calculations based on the density functional theory (DFT). The generalized gradient approximation suggested by Perdew–Burke–Ernzerhof is used to treat the exchange–correlation functional (GGA-PBE). To improve the calculations of the electronic structure as well as magnetic characteristics, the Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential is used, which can precisely calculate the energy gap of solids. According to our findings, the examined alloy is energetically stable in the type-1 phase with cohesive negative energy and formation energy. It is possible to predict that the researched CsBaC compound can be produced experimentally due to its negative formation energy. The studied compound find to be half-metallic ferromagnet with a total magnetic moment of 1.00008 μB per formula unit, which agrees well with the Slater-Pauling rule (Mtot = (8 − Ztot) μB). Our computations depict that CsBaC has majority band gaps of 0.58 eV (1.83 eV) with half-metallic gap of 0.21 eV (0.90 eV), respectively, by GGA-PBE and TB-mBJ. The obtained results also reveal that the CsBaC compound can be considered half-metallic ferromagnets for lattice parameters range, making them likely candidates for potential applications in spintronics and solar cells. More... »

PAGES

3431-3437

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10948-022-06410-6

DOI

http://dx.doi.org/10.1007/s10948-022-06410-6

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https://app.dimensions.ai/details/publication/pub.1151156087


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