AB-INITIO CALCULATION OF STRUCTURAL, ELECTRONIC, MECHANICAL, VIBRATIONAL AND THERMODYNAMIC PROPERTIES OF QUATERNARY HEUSLER ALLOY CoRhMnAl

ABSTRACT

Quaternary Heusler alloys have great potential for use in next-generation electronic and magnetic devices because of their special combination of properties. In this study, we applied the density functional theory (DFT) within the generalized gradient approximation (GGA) framework using Quantum Espresso to investigate the CoRhMnAl alloy ab-initio. The study is a comprehensive analysis that starts with total energy calculations to determine lattice parameters and structural stability. The electrical behavior of the alloy, including the band gap and Fermi level positioning, is revealed by subsequent electronic band structure and density of states (DOS) computations. These insights are pivotal for the alloy's prospective applications in spintronics and related fields. Beyond just electrical qualities, the study explores mechanical attributes crucial to the creation and functionality of devices. The detailed derivation of elastic constants, bulk modulus, shear modulus, and Young's modulus offers a thorough comprehension of the mechanical stability and suitability for practical applications of the alloy. Furthermore, phonon dispersion curves and density of phonon states analysis have been employed to examine vibrational properties, providing insight into the alloy's thermal conductivity and resistance to lattice vibrations. These findings expand our knowledge of CoRhMnAl and provide valuable insights guiding its potential utilization in diverse technological domains, ranging from high-performance computing to advanced sensor technologies. This research report is essentially a comprehensive analysis of the mechanical, electrical, vibrational, and structural characteristics of the quaternary Heusler alloy CoRhMnAl. This work clarifies important factors necessary to fully utilize the alloy's potential in cutting-edge applications through thorough ab-initio calculations. The comprehensive insights provided here will pave the way for future research endeavors and technological advancements that will utilize the special properties of CoRhMnAl to advance the frontier of materials science and engineering.