Scholarlink

<p>A comprehensive first-principles study of the structural, electronic, elastic, and thermodynamic properties of CdV₂O₄, MgV₂O₄, and ZnV₂O₄ spinel compounds has been performed using density functional theory (DFT) within the local density approximation (LDA). The calculations were carried out using the CASTEP Package. Our results show that all three compounds exhibit semiconducting behavior with complex electronic structures dominated by V 3d and O 2p states. The calculated lattice parameters demonstrate excellent agreement with experimental data, with deviations less than 3%. The bulk moduli follow the order ZnV₂O₄ (208.2 GPa) &gt; MgV₂O₄ (174.2 GPa) &gt; CdV₂O₄ (165.2 GPa), correlating inversely with the ionic radii of the A-site cations. Elastic properties analysis confirms mechanical stability for all compounds, with MgV₂O₄ showing the highest elastic anisotropy (A = 1.383). The pressure–volume relationships follow the Birch-Murnaghan equation of state, enabling accurate prediction of high-pressure behavior. Thermodynamic calculations reveal that heat capacities approach the classical Dulong-Petit limit at elevated temperatures, with Debye temperatures of 576.61&#xa0;K, 615.04&#xa0;K, and 716.91&#xa0;K for CdV₂O₄, MgV₂O₄, and ZnV₂O₄, respectively. These findings provide fundamental insights into the structure–property relationships of vanadium-based spinel compounds for potential applications in electronic devices, high-pressure technologies, and thermal management systems.</p>

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

Investigation of Structural, Electronic, Elastic and Thermodynamic Properties of AV2O4 (A = Cd, Mg, Zn) Spinel Compounds

  • 期刊论文

  • 发表日期：

    2025年9月8日

查看全文
  • M. A. Ghebouli,
  • K. Bouferrache,
  • B. Ghebouli,
  • M. Fatmi,
  • S. Alomairy,
  • Faisal K. Alanazi

摘要

A comprehensive first-principles study of the structural, electronic, elastic, and thermodynamic properties of CdV₂O₄, MgV₂O₄, and ZnV₂O₄ spinel compounds has been performed using density functional theory (DFT) within the local density approximation (LDA). The calculations were carried out using the CASTEP Package. Our results show that all three compounds exhibit semiconducting behavior with complex electronic structures dominated by V 3d and O 2p states. The calculated lattice parameters demonstrate excellent agreement with experimental data, with deviations less than 3%. The bulk moduli follow the order ZnV₂O₄ (208.2 GPa) > MgV₂O₄ (174.2 GPa) > CdV₂O₄ (165.2 GPa), correlating inversely with the ionic radii of the A-site cations. Elastic properties analysis confirms mechanical stability for all compounds, with MgV₂O₄ showing the highest elastic anisotropy (A = 1.383). The pressure–volume relationships follow the Birch-Murnaghan equation of state, enabling accurate prediction of high-pressure behavior. Thermodynamic calculations reveal that heat capacities approach the classical Dulong-Petit limit at elevated temperatures, with Debye temperatures of 576.61 K, 615.04 K, and 716.91 K for CdV₂O₄, MgV₂O₄, and ZnV₂O₄, respectively. These findings provide fundamental insights into the structure–property relationships of vanadium-based spinel compounds for potential applications in electronic devices, high-pressure technologies, and thermal management systems.