Effect of uniaxial and hydrostatic stresses on Heusler alloys: First-principles study.

Abstract

Heusler alloys, a notable class of intermetallic compounds, have attracted considerable interest within materials science and condensed matter physics due to their exceptional combination of mechanical, magnetic, and electronic properties. These characteristics make them highly suitable for diverse applications, including magneto-electronic devices, spintronic technologies, and thermoelectric systems. This study investigates the effects of hydrostatic and uniaxial pressure on Heusler alloys, with the objective of understanding how external strain influences their electronic band structure, magnetic moments, and optical behavior. The analysis is conducted using Density Functional Theory (DFT) simulations, providing insight into pressure-induced modifications at the atomic and electronic levels. This research contributes to the design and optimization of pressure-tunable spintronic materials, identifying promising Heusler compounds for future magnetic semiconductor and spin-filter device applications