| Abstrakt: |
In this study, we utilize density functional theory (DFT) calculations to investigate the structural and electronic properties of YAg‐B2(CsCl) and YCu‐B2(CsCl) intermetallic compounds (IMCs). Our enthalpy calculations confirm that these compounds crystallize in a CsCl‐type structure, highlighting their stability in this phase. The lattice constants provide insights into the atomic arrangement and bonding strength within the crystal, influencing the material's density and overall structural integrity. The bulk modulus reflects the material's resistance to uniform compression, indicative of its incompressibility, and rigidity, which are essential for applications requiring high strength and durability. By analyzing the density of states (DOSs) and electronic band structure (BS), we further discuss the electronic stability and metallic nature of these materials. Additionally, the electronic properties derived from the DOS and BS analysis suggest good electrical conductivity, making these materials suitable for use in electronic and optoelectronic devices. The calculated equilibrium structural parameters, including bulk modulus, lattice constants, and their derivatives, are found to be in good agreement with available experimental and theoretical data. Understanding these properties is crucial for optimizing the performance of YAg and YCu intermetallics in practical applications, from structural components to advanced electronic systems. [ABSTRACT FROM AUTHOR] |
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