作者
Shakeel Ahmad Khandy, Dinesh C Gupta
发表日期
2018/7/15
期刊
Journal of Magnetism and Magnetic Materials
卷号
458
页码范围
176-182
出版商
North-Holland
简介
First principles calculations on structural, electronic, magnetic and thermoelectric properties of newly synthesized perovskite Sr2HoNbO6 are carried out at the behest of much reliable density functional theory (DFT). The equilibrium lattice parameters at the cost of structural optimizations are observed to agree with the available experimental data. Three different methods for exchange correlations are utilized to investigate the electronic structure of this oxide. Spin polarized band structure calculations predict the semiconducting nature of this compound along with a large energy gap of 3.6 eV. Ferromagnetic interactions among the constituent atomic spin moments determine the total magnetic moment μ = 4.0 μB for this material with a maximum contribution from μHo = 3.95 μB. In addition, the temperature dependent thermoelectric properties based on the electronic results of Sr2HoNbO6 in temperature range …
引用总数
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