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<p>In this work, the modulation of the magnetic and magnetocaloric properties of the classical La<sub>0.65</sub>Ca<sub>0.35</sub>MnO<sub>3</sub> system through B-site doping with the non-magnetic element Al has been investigated. Structural studies of La<sub>0.65</sub>Ca<sub>0.35</sub>Mn<sub>1-x</sub>Al<sub>x</sub>O<sub>3</sub> (x = 0.0 and 0.1) reveal that the substitution of Mn<sup>3+</sup> by the small-ion-radius Al<sup>3+</sup> leads to a decrease in the unit cell volume. Based on density functional theory (DFT), the total density of states (TDOS) and the partial density of states (PDOS) of the system are calculated using the Vienna ab initio Simulation Package (VASP). It is found that the doped system weakens the hybridization between O-2p orbitals and Mn-3d orbitals, which, in turn, directly affects the double-exchange interactions within the system. The Curie temperature (<i>T</i><sub>C</sub>) is effectively tuned from 261 to 98&#xa0;K. Studies on the magnetocaloric effect show that the doped samples exhibit a wider full width at half-maximum temperature region (<i>∆T</i><sub>FWHM</sub>), which increases from 30.89&#xa0;K to 50.65&#xa0;K (under a 5&#xa0;T magnetic field). The doped sample demonstrates superior relative cooling power (<i>RCP</i> = 239.44&#xa0;J·kg<sup>−1</sup> for x = 0.0,<i> μ</i><sub>0</sub><i>H</i> = 5&#xa0;T; 281.45&#xa0;J·kg⁻<sup>1</sup> for x = 0.1, <i>μ</i><sub>0</sub><i>H</i> = 5&#xa0;T) and refrigerant capacity (<i>RC</i> = 186.82&#xa0;J·kg<sup>−1</sup> for x = 0.0, <i>μ</i><sub>0</sub><i>H</i> = 5&#xa0;T; 229.76&#xa0;J·kg⁻<sup>1</sup> for x = 0.1, <i>μ</i><sub>0</sub><i>H</i> = 5&#xa0;T).Based on Landau theory and the magnetocaloric effect, it is found that this series of materials belongs to the type of first-order phase transition, and the continuity of the phase transition is enhanced after doping. The B-site doping of Al has been demonstrated to optimize the magnetocaloric properties of the La<sub>0.65</sub>Ca<sub>0.35</sub>MnO<sub>3</sub> system.</p>

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B-site Doped Al Modulation of Magnetic and Magnetocaloric Properties of Rare Earth-based Manganese Oxides La0.65Ca0.35MnO3

  • 期刊论文

  • 发表日期：

    2025年11月25日

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  • Qi Li,
  • Huaijin Ma,
  • Jianjun Zhao,
  • Xin Yang,
  • Xiaoguang Pan,
  • Ying Zhang,
  • Jiawei Xu,
  • Xiang Jin,
  • Hongwei Zhu,
  • Tiezhu Zhang

摘要

In this work, the modulation of the magnetic and magnetocaloric properties of the classical La0.65Ca0.35MnO3 system through B-site doping with the non-magnetic element Al has been investigated. Structural studies of La0.65Ca0.35Mn1-xAlxO3 (x = 0.0 and 0.1) reveal that the substitution of Mn3+ by the small-ion-radius Al3+ leads to a decrease in the unit cell volume. Based on density functional theory (DFT), the total density of states (TDOS) and the partial density of states (PDOS) of the system are calculated using the Vienna ab initio Simulation Package (VASP). It is found that the doped system weakens the hybridization between O-2p orbitals and Mn-3d orbitals, which, in turn, directly affects the double-exchange interactions within the system. The Curie temperature (TC) is effectively tuned from 261 to 98 K. Studies on the magnetocaloric effect show that the doped samples exhibit a wider full width at half-maximum temperature region (∆TFWHM), which increases from 30.89 K to 50.65 K (under a 5 T magnetic field). The doped sample demonstrates superior relative cooling power (RCP = 239.44 J·kg−1 for x = 0.0, μ0H = 5 T; 281.45 J·kg⁻1 for x = 0.1, μ0H = 5 T) and refrigerant capacity (RC = 186.82 J·kg−1 for x = 0.0, μ0H = 5 T; 229.76 J·kg⁻1 for x = 0.1, μ0H = 5 T).Based on Landau theory and the magnetocaloric effect, it is found that this series of materials belongs to the type of first-order phase transition, and the continuity of the phase transition is enhanced after doping. The B-site doping of Al has been demonstrated to optimize the magnetocaloric properties of the La0.65Ca0.35MnO3 system.