Changji Xu, Wenbin He, Zhuojia Xie, Zhengguang Zou
{"title":"通过第一性原理计算掺入 f 轨道离子的 La0.8Sr0.2MnO3 锰矿的结构、磁性和磁性效应","authors":"Changji Xu, Wenbin He, Zhuojia Xie, Zhengguang Zou","doi":"10.1007/s11664-024-11312-5","DOIUrl":null,"url":null,"abstract":"<p>In this study, La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> was synthesized by the sol-gel method, and its structural, morphological, magnetic, and magnetocaloric effects were investigated. The structural properties were analyzed by x-ray diffraction (XRD), and scanning electron microscopy (SEM) was used to characterize the morphology. An integrated magnetic measurement system was used to determine the magnetic properties. La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> crystallized in a hexagonal crystal system with space group <i>R</i>-3<i>c</i>. This was also confirmed by Rietveld refinement of the x-ray data from La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub>. With the doping of Nd<sup>3+</sup>, the cell volume decreases, which can be explained by the angles and bond lengths of the bonds between the Mn and O ions and the distortion of the lattice. Near the Curie temperature, La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> exhibits significant magnetocaloric effects. The magnetic study of La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> suggests that the transition from the paramagnetic to ferromagnetic phase can occur near the Curie temperature. The maximum magnetic entropy change and relative cooling power (RCP) of La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> (298 K, 3 T) are 2.70 J/(kg K) and 135 (J/kg), respectively. The effect of <i>f</i>-orbitals on the magnetic properties of La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub> was investigated by first-principles calculations in density functional theory. Thus, it can be concluded that the magnetocaloric effects of the material after doping with <i>f</i>-orbital ions (Nd<sup>3+</sup>) is enhanced compared to La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub>.</p>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":"350 1","pages":""},"PeriodicalIF":2.2000,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural, Magnetic, and Magnetocaloric Effects of La0.8Sr0.2MnO3 Manganites by Doping with f-Orbital Ions Through First-Principles Calculations\",\"authors\":\"Changji Xu, Wenbin He, Zhuojia Xie, Zhengguang Zou\",\"doi\":\"10.1007/s11664-024-11312-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In this study, La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> was synthesized by the sol-gel method, and its structural, morphological, magnetic, and magnetocaloric effects were investigated. The structural properties were analyzed by x-ray diffraction (XRD), and scanning electron microscopy (SEM) was used to characterize the morphology. An integrated magnetic measurement system was used to determine the magnetic properties. La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> crystallized in a hexagonal crystal system with space group <i>R</i>-3<i>c</i>. This was also confirmed by Rietveld refinement of the x-ray data from La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub>. With the doping of Nd<sup>3+</sup>, the cell volume decreases, which can be explained by the angles and bond lengths of the bonds between the Mn and O ions and the distortion of the lattice. Near the Curie temperature, La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> exhibits significant magnetocaloric effects. The magnetic study of La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> suggests that the transition from the paramagnetic to ferromagnetic phase can occur near the Curie temperature. The maximum magnetic entropy change and relative cooling power (RCP) of La<sub>0.63</sub>Sr<sub>0.2</sub>Nd<sub>0.17</sub>MnO<sub>3</sub> (298 K, 3 T) are 2.70 J/(kg K) and 135 (J/kg), respectively. The effect of <i>f</i>-orbitals on the magnetic properties of La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub> was investigated by first-principles calculations in density functional theory. 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引用次数: 0
摘要
本研究采用溶胶-凝胶法合成了 La0.63Sr0.2Nd0.17MnO3，并研究了其结构、形态、磁性和磁致效应。通过 X 射线衍射（XRD）分析了其结构特性，并使用扫描电子显微镜（SEM）对其形貌进行了表征。综合磁性测量系统用于测定磁性能。La0.63Sr0.2Nd0.17MnO3 结晶为六方晶系，空间群为 R-3c。对 La0.63Sr0.2Nd0.17MnO3 的 X 射线数据进行的里特维尔德精炼也证实了这一点。随着 Nd3+ 的掺入，晶胞体积减小，这可以用 Mn 离子和 O 离子之间的角度和键长以及晶格的畸变来解释。在居里温度附近，La0.63Sr0.2Nd0.17MnO3 表现出显著的磁致效应。对 La0.63Sr0.2Nd0.17MnO3 的磁性研究表明，顺磁相向铁磁相的转变可能发生在居里温度附近。La0.63Sr0.2Nd0.17MnO3 (298 K, 3 T) 的最大磁熵变化和相对冷却功率 (RCP) 分别为 2.70 J/(kg K) 和 135 (J/kg)。通过密度泛函理论的第一原理计算，研究了 f 轨道对 La0.8Sr0.2MnO3 磁性能的影响。因此可以得出结论，与 La0.8Sr0.2MnO3 相比，掺杂 f 轨道离子（Nd3+）后材料的磁致效应增强了。
Structural, Magnetic, and Magnetocaloric Effects of La0.8Sr0.2MnO3 Manganites by Doping with f-Orbital Ions Through First-Principles Calculations
In this study, La0.63Sr0.2Nd0.17MnO3 was synthesized by the sol-gel method, and its structural, morphological, magnetic, and magnetocaloric effects were investigated. The structural properties were analyzed by x-ray diffraction (XRD), and scanning electron microscopy (SEM) was used to characterize the morphology. An integrated magnetic measurement system was used to determine the magnetic properties. La0.63Sr0.2Nd0.17MnO3 crystallized in a hexagonal crystal system with space group R-3c. This was also confirmed by Rietveld refinement of the x-ray data from La0.63Sr0.2Nd0.17MnO3. With the doping of Nd3+, the cell volume decreases, which can be explained by the angles and bond lengths of the bonds between the Mn and O ions and the distortion of the lattice. Near the Curie temperature, La0.63Sr0.2Nd0.17MnO3 exhibits significant magnetocaloric effects. The magnetic study of La0.63Sr0.2Nd0.17MnO3 suggests that the transition from the paramagnetic to ferromagnetic phase can occur near the Curie temperature. The maximum magnetic entropy change and relative cooling power (RCP) of La0.63Sr0.2Nd0.17MnO3 (298 K, 3 T) are 2.70 J/(kg K) and 135 (J/kg), respectively. The effect of f-orbitals on the magnetic properties of La0.8Sr0.2MnO3 was investigated by first-principles calculations in density functional theory. Thus, it can be concluded that the magnetocaloric effects of the material after doping with f-orbital ions (Nd3+) is enhanced compared to La0.8Sr0.2MnO3.
期刊介绍：
The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications.
Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field.
A journal of The Minerals, Metals & Materials Society.
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