Scholarlink

In this study, we employ an ab initio full-potential approach based on Density Functional Theory (DFT) to investigate the structural and thermoelectric characteristics of YbMg. Utilizing the generalized gradient approximation (GGA) for exchange–correlation energy optimization, we determine the total energy of YbMg, confirming its stability in the CsCl (B2) phase. The study focuses on key structural properties, including the lattice constant (a0), bulk modulus (B0), its pressure derivative (B′0), and volume (V0) for the YbMg compound in the B2 phase. Our computations yield a lattice constant of 3.876 Å and a bulk modulus of 27.482 GPa. Notably, the CsCl phase of YbMg exhibits a minimum energy of −28,552.543647 Ry. We have also analyzed the optimized structure, HOMO–LUMO energies, thermodynamic properties, and electrochemical quantities of YbMg. Theoretical results of structural and thermodynamic properties are reported for the first time, so there are no experimental data available for comparison. This exploration of YbMg structural and thermodynamic characteristics has promising implications for future research and applications in materials science, condensed matter physics, and advanced technology.

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Ab Initio Study of Structural and Thermodynamic Properties of Rare Earth Metal Alloy YbMg: Using DFT

  • 会议论文

  • 发表日期：

    2025年

查看全文
  • S. K. Singh,
  • T. Garg,
  • Shweta,
  • Deepmala,
  • K. Rana,
  • N. Kumar,
  • M. M. Sinha,
  • K. Agheda

摘要

In this study, we employ an ab initio full-potential approach based on Density Functional Theory (DFT) to investigate the structural and thermoelectric characteristics of YbMg. Utilizing the generalized gradient approximation (GGA) for exchange–correlation energy optimization, we determine the total energy of YbMg, confirming its stability in the CsCl (B2) phase. The study focuses on key structural properties, including the lattice constant (a0), bulk modulus (B0), its pressure derivative (B′0), and volume (V0) for the YbMg compound in the B2 phase. Our computations yield a lattice constant of 3.876 Å and a bulk modulus of 27.482 GPa. Notably, the CsCl phase of YbMg exhibits a minimum energy of −28,552.543647 Ry. We have also analyzed the optimized structure, HOMO–LUMO energies, thermodynamic properties, and electrochemical quantities of YbMg. Theoretical results of structural and thermodynamic properties are reported for the first time, so there are no experimental data available for comparison. This exploration of YbMg structural and thermodynamic characteristics has promising implications for future research and applications in materials science, condensed matter physics, and advanced technology.