Theoretical Insight on the Structural, Electronic, Elastic, Optical and Vibrational Properties of Ligasi Half-Heusler Crystal for Ground State and Under Pressure

Abstract

In this study, the electronic, structural, optical, elastic and dynamic properties of LiGaSi half- Heusler crystalline were tried to be predicted for the ground state and under pressure by using density functional theory. Quantum Espresso and Abinit software programs were used while carrying out this research. While performing calculations in these package programmings, the Generalized Gradient Approximation was taken into consideration. Calculations showed that the critical pressure value for LiGaSi half-Heusler crystal is estimated to be approximately 935 kbar. It was noticed that the LiGaSi half-Heusler crystal, while a brittle material in the ground state, became an elastic material under pressure. Additionally, it was concluded that while LiGaSi half-Heusler crystal is dynamically stable in the ground state, LiGaSi half-Heusler is dynamically unstable under 935 kbar pressure. This has additionally been shown to make it more thermally conductive. It is thought that the results obtained from this study and the information obtained by interpreting the results will contribute to the literature and will be useful for future studies.