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<p>The structural, electronic, magnetic, mechanical, optical, and thermodynamic properties of cubic perovskite NdVO<sub>3</sub> were investigated using density functional theory (DFT). Structural optimization confirmed the stability and formability of the compound, supported by its negative formation energy. The calculated lattice constants of 3.86 Å (GGA-PBE) and 3.90 Å (GGA+U) showed good agreement with reported values for similar perovskite oxides. Electronic and magnetic properties analysis revealed contrasting behavior between the GGA-PBE and GGA+U approaches. NdVO<sub>3</sub> exhibited metallic ferromagnetism within GGA-PBE, whereas GGA+U predicted a half-metallic ferromagnetic ground state, indicating its potential suitability for spintronic and magnetic storage applications. Mechanical property evaluation confirmed the compound’s mechanical stability and ductility under both approximations, indicating resilience to external stress. The optical response, including strong absorption in the infrared and ultraviolet regions, suggests potential for use in IR devices and UV photonic applications. Additionally, thermodynamic analysis using the thermo_pw package demonstrated high thermal stability and favorable thermodynamic behavior at elevated temperatures. These combined properties highlight NdVO<sub>3</sub> as a promising multifunctional material for advanced technological applications.</p>

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Ab initio study of multifaceted properties in cubic NdVO3 perovskite: Structural, electronic, magnetic, and thermodynamic aspects

  • 期刊论文

  • 发表日期：

    2026年4月20日

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  • A Ben Zoubair,
  • A Samih,
  • R El Fdil,
  • A Nfissi,
  • M Es-Semyhy,
  • E Salmani,
  • Z Fadil,
  • Seong-Cheol Kim,
  • Chaitany Jayprakash Raorane,
  • Fohad Mabood Husain

摘要

The structural, electronic, magnetic, mechanical, optical, and thermodynamic properties of cubic perovskite NdVO3 were investigated using density functional theory (DFT). Structural optimization confirmed the stability and formability of the compound, supported by its negative formation energy. The calculated lattice constants of 3.86 Å (GGA-PBE) and 3.90 Å (GGA+U) showed good agreement with reported values for similar perovskite oxides. Electronic and magnetic properties analysis revealed contrasting behavior between the GGA-PBE and GGA+U approaches. NdVO3 exhibited metallic ferromagnetism within GGA-PBE, whereas GGA+U predicted a half-metallic ferromagnetic ground state, indicating its potential suitability for spintronic and magnetic storage applications. Mechanical property evaluation confirmed the compound’s mechanical stability and ductility under both approximations, indicating resilience to external stress. The optical response, including strong absorption in the infrared and ultraviolet regions, suggests potential for use in IR devices and UV photonic applications. Additionally, thermodynamic analysis using the thermo_pw package demonstrated high thermal stability and favorable thermodynamic behavior at elevated temperatures. These combined properties highlight NdVO3 as a promising multifunctional material for advanced technological applications.