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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Electrical and magnetic properties of La1-xAgxMnO3 (0 <= x <= 0.5) polycrystalline ceramics by combination of first principles calculations and experimental methods
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Electrical and magnetic properties of La1-xAgxMnO3 (0 <= x <= 0.5) polycrystalline ceramics by combination of first principles calculations and experimental methods

机译：La1-XAGXMNO3（0 <= x <= 0.5）多晶陶瓷的电气和磁性通过第一原理计算和实验方法的组合

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摘要

In this work, electrical and magnetic properties of La1-xAgxMnO3 (LAMO, 0 <= x <= 0.5) polycrystalline ceramics with double-exchange (DE) effect and Jahn-Teller (JT) distortion were studied using a combination of first principles calculations and experimental methods. The GGA + U method was used to correct the self-interaction error (SIE) that was encountered in first principles calculations. With the increasing of Ag, energy band gaps (E-i or E-d) of LAMO ceramics and the JT effect decreased, while the DE effect was enhanced. LAMO polycrystalline ceramics (x = 0, 0.1, 0.2, 0.3, 0.4 and 0.5) were prepared by conventional sol-gel method in order to verify the calculation results. The X-ray diffraction revealed that the structure of LAMO ceramics transformed from single phase to multiphase as x was increased. The rho-T curves suggested that the metal to insulator transition temperature (T-p) and DE effect were improved as x increased, which was in good agreement with the first principles calculations. In addition, the temperature coefficient of resistance (TCR) at the peak temperature (T-k) and magnetoresistance (MR) at the peak temperature (T-m) were obtained with different x. For x = 0.5, the value of TCR and MR reached 8.58% K-1 and 21.6%, and the T-p, T-k and T-m were 304, 291 and 298 K, respectively, implying that the electrical and magnetic devices of LAMO ceramics could operate at room temperature (300 K). XPS results indicated that the concentration of Mn4+ ion increased with increasing x. The ratio of Mn4+/Mn3+ reached 1 : 2, which had the strongest DE and magnetoelectric coupling effect for x = 0.5. (C) 2019 Elsevier B.V. All rights reserved.
机译：在这项工作中，LA1-xAgxMnO3的电和磁性质（浪木，0 <= X <= 0.5），使用第一原理计算的组合研究多晶陶瓷具有双交换（DE）效果和的Jahn-Teller（JT）失真和实验方法。使用了GGA + U法来纠正这是在第一原理计算所遇到的自身相互作用误差（SIE）。有Ag的增加，能带隙（E-i或E-d）浪木陶瓷和JT效果下降，而DE效果增强。浪木多晶陶瓷（X = 0，0.1，0.2，0.3，0.4和0.5）通过常规的溶胶 - 凝胶法，以验证计算结果制备。的X射线衍射分析表明，从单相转化的浪木陶瓷的结构在多相为x增加。的RHO-T曲线表明，该金属以绝缘体转变温度（T-P）和DE效果得到了改善为x增加，这是在与所述第一原理计算吻合。此外，用不同的x而获得的峰值温度（T-k）和磁阻（MR）在峰值温度（T-M）电阻的温度系数（TCR）。对于x = 0.5，TCR和MR的值达到8.58％K-1和21.6％，而TP，TK和Tm分别为304，291和298 K，分别，这意味着浪木陶瓷的电和磁装置可以操作在室温（300K）。 XPS结果表明，Mn 4+的离子的浓度随着x的增加增加。 4+ / MN3 +的比例达到1：2，其具有对于x = 0.5的最强和DE磁耦合效应。 （c）2019 Elsevier B.v.保留所有权利。

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