DFT-Based Study of the Physical Properties of Li۲AgB Compound

Heusler intermetallic compounds, distinguished by their highly ordered crystal structures, have attracted significant scientific interest since their discovery by Friedrich Heusler in ۱۹۰۳. Although they are often composed of elements that are individually non‑magnetic, these materials can exhibit remarkable magnetic characteristics. Owing to their diverse range of physical properties, including phenomena such as superconductivity and low thermal conductivity, Heusler alloys have become promising candidates for various technological applications, particularly in modern electronic and spintronic devices. In this work, a theoretical investigation of the inverse Heusler compound Li۲AgB is carried out using first‑principles calculations based on Density Functional Theory (DFT). The structural, electronic, and optical properties of this compound are systematically analyzed. The exchange–correlation interactions are described using both the Generalized Gradient Approximation (GGA) and the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional to improve the reliability of the electronic structure calculations. The obtained results confirm that Li۲AgB crystallizes in a stable inverse Heusler structure. Electronic band structure and density of states analyses reveal that the compound exhibits metallic behavior. Furthermore, the optical properties of Li۲AgB are examined through various optical parameters. The results indicate dielectric‑like behavior in the visible to infrared energy range, while metallic reflectivity and absorption are observed in the ultraviolet region. Overall, the present study provides a detailed understanding of the structural, electronic, and optical characteristics of the inverse Heusler compound Li۲AgB, highlighting its potential for applications in optoelectronic technologies.

کلیدواژه ها:

Density Functional Theory ، Optical Properties ، PBE approximation ، HSE hybrid functional