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<p>The effects of hydrostatic pressure on the antiferromagnetic orthorhombic phase in iron-based ladder compounds <i>A</i>Fe<sub>2</sub><i>Q</i><sub>3</sub> (<i>A</i> = Ca, Ba, Sr; <i>Q</i> = S, Se) have been investigated using the density-functional theory beyond the generalized gradient approximation, where the strong induced correlations from iron ion <i>d</i>-orbitals were treated by the Hubbard potential. This study aims to predict new <i>Mott insulators</i> by examining several properties under pressure, such as crystal structure, antiferromagnetic phase, insulator-metal transition, local magnetic moment, strong electronic correlation and density of states behavior. By carefully analyzing these properties and comparing them with existing experimental and theoretical data, we can assess the potential classification of these systems as <i>Mott materials</i>. Indeed, GGA + <i>U</i> calculations confirm the presence of an insulator-metal transition under pressure in all studied <i>123</i>-materials. Local magnetic moments decrease with pressure, indicating the weakening of correlation effects in metallic systems. A zero local magnetic moment indicates the presence of a non-magnetic or probably superconducting phase. Thus, the physical and electronic similarities between Mott insulators and our four hypothetical materials suggest they are potential candidates exhibiting Mott-like character.</p>

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DFT Investigation of the Pressure-Driven Insulator-Metal Transition in Iron-Based Ladder Compounds AFe2Q3 (A = Ca, Ba, Sr; Q = S, Se)

  • 期刊论文

  • 发表日期：

    2026年2月17日

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  • O. Khelladi,
  • F. Drief,
  • N. Benayad,
  • M. Djermouni,
  • S. Kacimi,
  • A. Zaoui

摘要

The effects of hydrostatic pressure on the antiferromagnetic orthorhombic phase in iron-based ladder compounds AFe2Q3 (A = Ca, Ba, Sr; Q = S, Se) have been investigated using the density-functional theory beyond the generalized gradient approximation, where the strong induced correlations from iron ion d-orbitals were treated by the Hubbard potential. This study aims to predict new Mott insulators by examining several properties under pressure, such as crystal structure, antiferromagnetic phase, insulator-metal transition, local magnetic moment, strong electronic correlation and density of states behavior. By carefully analyzing these properties and comparing them with existing experimental and theoretical data, we can assess the potential classification of these systems as Mott materials. Indeed, GGA + U calculations confirm the presence of an insulator-metal transition under pressure in all studied 123-materials. Local magnetic moments decrease with pressure, indicating the weakening of correlation effects in metallic systems. A zero local magnetic moment indicates the presence of a non-magnetic or probably superconducting phase. Thus, the physical and electronic similarities between Mott insulators and our four hypothetical materials suggest they are potential candidates exhibiting Mott-like character.