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This study investigates the structural and electronic properties of double perovskite Sr2FeMoO6 (SFMO) using the full-potential linearized augmented plane wave method (FP-LAPW), which is grounded in Density Functional Theory (DFT) and implemented in the WIEN2K computational code. Study analysis reveals that the compound belongs to the space-group I4/mmm (space-group No. 139) and demonstrates stability through structural examination. Furthermore, Sr2FeMoO6 is characterized as a hard material due to its high-magnitude bulk modulus in its ground state structure. Importantly, this material is an attractive candidate for spintronic device development requiring materials like SFMO that exhibit significant resistivity reduction and magnetic ordering well below room temperature.

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Investigating the Crystal Bonding, Structure and Electronic Properties of Sr2FeMoO6: A Computational Study

  • 会议论文

  • 发表日期：

    2025年

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  • S. Vinothini,
  • V. Jayalakshmi,
  • V. Anbarasu,
  • A. Rajeshkanna,
  • K. Saravana Kumar

摘要

This study investigates the structural and electronic properties of double perovskite Sr2FeMoO6 (SFMO) using the full-potential linearized augmented plane wave method (FP-LAPW), which is grounded in Density Functional Theory (DFT) and implemented in the WIEN2K computational code. Study analysis reveals that the compound belongs to the space-group I4/mmm (space-group No. 139) and demonstrates stability through structural examination. Furthermore, Sr2FeMoO6 is characterized as a hard material due to its high-magnitude bulk modulus in its ground state structure. Importantly, this material is an attractive candidate for spintronic device development requiring materials like SFMO that exhibit significant resistivity reduction and magnetic ordering well below room temperature.