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<p>We employed first-principles electronic structure calculations to investigate the magnetic and electronic properties of LiFeP. The calculated critical temperature of composite LiFeP is approximately 6&#xa0;K. Using density functional theory, we analyzed the magnetic behavior of Fe-based superconductors, with the primary aim of applying quantum mechanical principles to study their material properties. The Quantum ESPRESSO package was used to perform self-consistent field calculations, density of states, band structure, and molecular dynamics simulations. Our study further explores the effect of pressure (20.1–20.8&#xa0;GPa) on LiFeP. The computed parameters include lattice constants, V/V₀, c/a ratio, density, volume, Fe–P–Fe bond angles, and Fe–P bond length at different pressures. The Fermi surface analysis provides insights into the material’s electronic structure. From the elastic property calculations, we conclude that the elastic constants satisfy the stability criteria, ensuring the reliability of LiFeP.</p>

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Investigation of pressure effects on the physical properties of LiFeP superconductor using density functional theory

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月7日

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  • Prajna Parimita Parida,
  • Smrutirekha Hota,
  • K. L. Mohanta

摘要

We employed first-principles electronic structure calculations to investigate the magnetic and electronic properties of LiFeP. The calculated critical temperature of composite LiFeP is approximately 6 K. Using density functional theory, we analyzed the magnetic behavior of Fe-based superconductors, with the primary aim of applying quantum mechanical principles to study their material properties. The Quantum ESPRESSO package was used to perform self-consistent field calculations, density of states, band structure, and molecular dynamics simulations. Our study further explores the effect of pressure (20.1–20.8 GPa) on LiFeP. The computed parameters include lattice constants, V/V₀, c/a ratio, density, volume, Fe–P–Fe bond angles, and Fe–P bond length at different pressures. The Fermi surface analysis provides insights into the material’s electronic structure. From the elastic property calculations, we conclude that the elastic constants satisfy the stability criteria, ensuring the reliability of LiFeP.