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.

Purvee Bhardwaj

Ramakant Bhardwaj

Satyendra Narayan

Advances in Condensed Matter Physics

ADVANCES IN CONDENSED MATTER PHYSICS 发表关于固体、液体、无定形和奇异状态材料物理的实验和理论研究的文章。论文考虑了材料的量子力学、经典力学和统计力学；它们的结构、动力学和相变；以及它们的磁性、电子、热和光学特性。来自整个凝聚态物理界的研究人员欢迎提交原创研究和重点评论文章。

The journal "Advances in Condensed Matter Physics" publishes experimental and theoretical research articles on the physics of solids, liquids, amorphous materials, and exotic states of matter. The papers consider the quantum mechanics, classical mechanics, and statistical mechanics of materials; their structure, dynamics, and phase transitions; as well as their magnetic, electronic, thermal, and optical properties. Researchers from the entire condensed matter physics community are encouraged to submit original research and focused review articles.

《Advances in Condensed Matter Physics》期刊发表关于固体、液体、无定形材料及奇异状态材料物理的实验和理论研究文章。论文涵盖材料的量子力学、经典力学和统计力学，探讨其结构、动力学和相变，以及磁性、电子、热和光学特性。来自凝聚态物理领域的研究人员欢迎提交原创研究和重点评论文章。

Category	Quartile
物理与天体物理	4
物理与天体物理, 物理凝聚态物理	4

Electronic Study of Rare Earth Intermetallics in CsCl Phase

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