Scholarlink

<p>Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the magnetoelectronic characteristics of the K₂NaXI₆ series, where X is Sc, Ti, or V. We employed density functional theory (DFT) calculations using the PBEsol functional and the KTB-mBJ method to predict magnetic properties accurately. Our results revealed distinct electronic behaviors within the series. K₂NaScI₆ exhibited semiconducting properties with a direct band gap at the Γ point, suggesting potential for light-emitting and absorbing applications. Conversely, K₂NaTiI₆ and K₂NaVI₆ displayed half-metallic behavior with band gaps in the minority spin channel, indicating potential for spin-dependent electronic transport. To further understand chemical bonding and interactions, we conducted Bader charge analysis and electron density calculations. These investigations provide comprehensive insights into the charge distribution and bonding characteristics of these promising double perovskite materials.</p> Graphic abstract <p></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

Computational insights into the magnetoelectronic and half-metallic tendencies of K₂NaXI₆ (X = Sc, Ti, V) double perovskite compounds

  • 期刊论文

  • 发表日期：

    2025年1月24日

查看全文
  • Mohammed Kheir Allah,
  • Djillali Bensaid,
  • Khadidja Mokaddem,
  • Imad Khaled Bensafa,
  • Nour-Eddine Benkhettou,
  • Kaddour Bencherif

摘要

Double perovskites have gained prominence in materials science due to their unique properties and diverse applications. Our study explores the magnetoelectronic characteristics of the K₂NaXI₆ series, where X is Sc, Ti, or V. We employed density functional theory (DFT) calculations using the PBEsol functional and the KTB-mBJ method to predict magnetic properties accurately. Our results revealed distinct electronic behaviors within the series. K₂NaScI₆ exhibited semiconducting properties with a direct band gap at the Γ point, suggesting potential for light-emitting and absorbing applications. Conversely, K₂NaTiI₆ and K₂NaVI₆ displayed half-metallic behavior with band gaps in the minority spin channel, indicating potential for spin-dependent electronic transport. To further understand chemical bonding and interactions, we conducted Bader charge analysis and electron density calculations. These investigations provide comprehensive insights into the charge distribution and bonding characteristics of these promising double perovskite materials.

Graphic abstract