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Updated: Mar 21, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Unveiling the potential of cobalt-based half-Heusler alloys for multifunctional advanced technological applications:
Sumit Kumar1,2, Diwaker3, Arvind Sharma4
1Department of Physics, DAV College Chandigarh, Sec-10, Chandigarh, India.
Abstract:
This work presents a detailed first-principles investigation of the cobalt-based half-Heusler alloy CoVAs. Structural optimizations confirm the α-type crystal structure with a ferromagnetic phase to be energetically stable. Electronic band structure and density of states (DOS) calculations affirm its half-metallic character, exhibiting a spin-polarized band gap of 1.09 eV. The magnetic moment aligns with the Slater-Pauling (SP) rule. Mechanical analysis indicates brittle and auxetic behaviour with high stiffness. Thermodynamic analysis across a range of temperatures and pressures highlights the alloy's resilience. Optical response reveals strong absorption in the visible and ultraviolet (UV) regimes along with pronounced dielectric and plasmonic features. Electronic transport analysis yields a significantly tunable thermo-electric figure of merit (ZT). Altogether, the results establish CoVAs as a promising multi-functional material suited for advanced technological applications.
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