Abstract 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 from 50 to 1000 K are investigated. The total negative Seebeck coefficient signifies the p-type conduction or holes as charge carriers along the selected temperature range. The outcome of this study specifies the maximum value of dimensionless figure of merit zT ≈ 0.97 at room temperature.

中文翻译：

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双钙钛矿Sr 2 HoNbO 6 的电子结构、磁性和热电性能

摘要 在非常可靠的密度泛函理论 (DFT) 的要求下，对新合成的钙钛矿 Sr2HoNbO6 的结构、电子、磁和热电特性进行了第一性原理计算。观察到以结构优化为代价的平衡晶格参数与可用的实验数据一致。三种不同的交换相关方法被用来研究这种氧化物的电子结构。自旋极化能带结构计算预测该化合物的半导体性质以及 3.6 eV 的大能隙。组成原子自旋矩之间的铁磁相互作用决定了该材料的总磁矩 μ = 4.0 μB，最大贡献来自 μHo = 3.95 μB。此外，研究了基于 Sr2HoNbO6 在 50 到 1000 K 温度范围内的电子结果的温度相关热电特性。总负塞贝克系数表示沿所选温度范围作为电荷载流子的 p 型传导或空穴。这项研究的结果指定了室温下无量纲品质因数 zT ≈ 0.97 的最大值。