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<p>This study investigates the physical properties of RaMO<sub>3</sub> (M = Am, Cf) materials, examining their structural, mechanical, electronic, magnetic, and thermoelectric characteristics using density functional theory (DFT) calculations. The optimization of energy suggests that alloys are stable in the ferromagnetic phase. The calculated lattice parameters, bulk modulus, and volume show minimal variation between the two alloys. The analysis of born stability criteria confirms that these compounds are mechanically stable. The band structure analysis reveals that these compounds are half-metallic in nature. Additionally, the magnetic moments of 5 <i>µ</i><sub>B</sub> and 6 <i>µ</i><sub>B</sub> for RaAmO<sub>3</sub> and RaCfO<sub>3</sub>, respectively, suggest strong ferromagnetism, aligning well with the density of states analysis. The thermoelectric coefficients are used to check the applicability of the material for waste heat recovery systems and technological purposes. These findings highlight the potential of RaMO<sub>3</sub> alloys for applications in spintronic devices, memory storage and thermoelectric technology.</p>

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Theoretical Investigation of Novel RaMO3 (M = Am, Cf) Compounds: Structural, Mechanical, Electronic, Magnetic, and Transport Properties via DFT

  • 期刊论文

  • 发表日期：

    2025年5月27日

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  • Sakshi Gautam,
  • Dinesh C. Gupta

摘要

This study investigates the physical properties of RaMO3 (M = Am, Cf) materials, examining their structural, mechanical, electronic, magnetic, and thermoelectric characteristics using density functional theory (DFT) calculations. The optimization of energy suggests that alloys are stable in the ferromagnetic phase. The calculated lattice parameters, bulk modulus, and volume show minimal variation between the two alloys. The analysis of born stability criteria confirms that these compounds are mechanically stable. The band structure analysis reveals that these compounds are half-metallic in nature. Additionally, the magnetic moments of 5 µB and 6 µB for RaAmO3 and RaCfO3, respectively, suggest strong ferromagnetism, aligning well with the density of states analysis. The thermoelectric coefficients are used to check the applicability of the material for waste heat recovery systems and technological purposes. These findings highlight the potential of RaMO3 alloys for applications in spintronic devices, memory storage and thermoelectric technology.