Investigating the Structural, Elastic, Electrical, and Thermodynamic Characteristics of NbCoSn and VRhSn Half-Heusler Compounds Using First-Principles Calculations

Eddy Enorense Aigbekaen; Fidelia Chukwudumebi Ighrakpata

doi:10.62292/njp.v35i4.2026.629

Authors

Eddy Enorense Aigbekaen
aigbekaen55@gmail.com

University of Benin
Fidelia Chukwudumebi Ighrakpata
College of Education, Warri

Keywords:

Half-Heusler, Band gap, Bulk modulus, Semiconductor, Phonons, Thermodynamic

Abstract

In this work, we used first-principles calculations utilising density functional theory (DFT) to examine the structural, elastic, electrical, and thermodynamic features of NbCoSn and VRhSn HH compounds. It was discovered that the calculated lattice constants of the NbCoSn and VRhSn compounds agreed with both the existing theoretical and experimental data. Because the compounds' elastic constants meet the Born-Huang requirements for cubic system stability, they are mechanically stable. VRhSn and NbCoSn are dynamically stable because there are no imaginary phonons. Because NbCoSn has a higher shear modulus and Vicker's hardness than VRhSn HH, it is harder. The presence of band gaps in both compounds indicates that they are semiconductors. VRhSn has a smaller band gap than the NbCoSn HH combounds. Additionally, thermodynamic properties are calculated and investigated in detail. The results show that NbCoSn and VRhSn HH compounds are promising thermoelectric materials; however, VRhSn HH compound stability might be improved by doping and alloying.

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REFERENCES

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Investigating the Structural, Elastic, Electrical, and Thermodynamic Characteristics of NbCoSn and VRhSn Half-Heusler Compounds Using First-Principles Calculations

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