Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study
Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study
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DOI：
10.1016/j.ssc.2017.07.010
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发表时间：
2017-09-01
影响因子：
2.1
通讯作者：
Iqbal, Muhammad Azhar
中科院分区：
文献类型：
--
作者：
Erum, Nazia;Iqbal, Muhammad Azhar
在密度泛函理论（DFT）的框架下，利用全电位线性化增广平面波（FP-LAPW）方法进行了详细的从头计算，研究了KXF3 （X = V, Fe, Co, Ni）氟钙钛矿的结构、弹性、力学、磁电子和光学性质。用离散傅里叶变换和解析方法计算得到的结构参数与试验结果一致。从弹性和力学性能可以推断，这些化合物具有弹性稳定和各向异性，而KCoF3比其他化合物更硬。此外，通过计算德拜温度（theta(D)）分析了这些化合物的热行为。计算出的这些化合物的自旋相关磁电子性质表明，交换分裂主要由N-3d轨道主导。稳定磁相优化验证了低温下的实验结果。利用第二阳离子变化引起的电子密度差分布的变化，分析了化学键的类型。从光谱的角度讨论了其线性光学性质。目前的方法代表了一种有影响力的方法来计算整套机械和磁光电子参数，这将有助于理解各种物理现象，并使设备工程师能够在自旋电子应用中实现这些材料。
Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (theta(D)). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.