The density functional theory (DFT) + U method is adopted to study the electronic structure, magnetism, chemical bonding, and thermodynamic properties of USiO₄. A bandgap of 3.1 eV is obtained by analyzing the band diagram of USiO₄. The calculated structural parameters are consistent with the recent experimental results. The charge density and charge density differences are studied in order to analyze the chemical bonds in USiO₄. The results indicate that interactions within USiO₄ are mostly ionic and exhibit weak covalent character. In addition, phonon behavior is studied in detail. We predict phonon frequencies and assign and analyze the Raman-active and infrared-active modes at the Γ point. Furthermore, thermodynamic properties such as the internal energy ΔE, Helmholtz free energy ΔF, constant-volume specific heat C_V, and entropy S are investigated in the region between 0 K and 1000 K. The results are expected to provide useful information for subsequent experiments on USiO₄.

中文翻译：

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USiO4的电子结构，化学键和热力学性质的第一性原理计算

采用密度泛函理论（DFT）+ U法研究了USiO ₄的电子结构，磁性，化学键和热力学性质。通过分析USiO ₄的能带图获得3.1 eV的带隙。计算得出的结构参数与最近的实验结果一致。为了分析USiO _4中的化学键，研究了电荷密度和电荷密度差。结果表明，USiO ₄内的相互作用主要是离子性的，并表现出弱的共价特性。另外，详细研究了声子的行为。我们预测声子频率，并在Γ处分配和分析拉曼激活模式和红外激活模式点。此外，研究了在0 K和1000 K之间的区域内的热力学性质，例如内能ΔE，亥姆霍兹自由能ΔF，恒定体积比热C _V和熵S。这些结果有望为随后的USiO ₄实验。