Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO3 Perovskites

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL
Josef M. Gallmetzer, Felix R. S. Purtscher, Jakob Gamper, Asghar Mohammadi, Ralf Feyerherm, Wiebke Riedel, Simon Penner, Thomas S. Hofer
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Abstract

Cu-doped LaCuxMn1–xO3 perovskites have been used as a model system for a joint experimental and theoretical assessment of the influence of the Cu doping level on the structural, electronic, and magnetic properties. The different Cu-doped phases LaCu0.3Mn0.7O3 (LCM37), LaCu0.5Mn0.5O3 (LCM55), and LaCu0.7Mn0.3O3 (LCM73) including the respective Cu- and Mn-free benchmark materials La2CuO4 (LC) and LaMnO3 (LM) have been studied by magnetization measurements and electronic paramagnetic resonance. Ferromagnetic behavior was detected for pure LM and all Cu-doped perovskites, whereas antiferromagnetic behavior was revealed for La2CuO4. Generally, an increased antiferromagnetic contribution was shown for higher Cu doping levels. Equally, magnetization was highlighted to decrease with increasing Cu content. Sophisticated hybrid density functional theory calculations of the electronic and magnetic properties using defect-free, idealized Cu-doped model structures agree well with the experimental results. The findings reveal that copper incorporation influences both the electronic conductivity and the magnetic properties. Notably, the materials exhibit a tunable degree of half-metallicity and significant electronic spin polarization, establishing them as promising candidates for advanced technological applications in spintronics and catalysis. The insights gained from this study contribute to a broader understanding of perovskite materials and their versatile applications.

Abstract Image

cu掺杂LaMnO3钙钛矿电子和磁性能的实验与理论结合研究
Cu掺杂的LaCuxMn1-xO3钙钛矿被用作模型系统,用于联合实验和理论评估Cu掺杂水平对结构,电子和磁性能的影响。通过磁化测量和电子顺磁共振研究了不同掺铜相LaCu0.3Mn0.7O3 (LCM37)、LaCu0.5Mn0.5O3 (LCM55)和LaCu0.7Mn0.3O3 (LCM73),包括各自的无Cu和无mn基准材料La2CuO4 (LC)和LaMnO3 (LM)。纯LM和所有cu掺杂钙钛矿的铁磁行为被检测到,而La2CuO4则显示出反铁磁行为。一般来说,铜掺杂水平越高,反铁磁性贡献越大。磁化强度随Cu含量的增加而降低。复杂的杂化密度泛函理论计算的电子和磁性能使用无缺陷,理想的铜掺杂模型结构与实验结果吻合良好。结果表明,铜的掺入影响了材料的电导率和磁性能。值得注意的是,这些材料表现出可调的半金属丰度和显著的电子自旋极化,使它们成为自旋电子学和催化领域先进技术应用的有希望的候选者。从这项研究中获得的见解有助于更广泛地了解钙钛矿材料及其多功能应用。
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来源期刊
The Journal of Physical Chemistry C
The Journal of Physical Chemistry C 化学-材料科学:综合
CiteScore
6.50
自引率
8.10%
发文量
2047
审稿时长
1.8 months
期刊介绍: The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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