发表机构
Jimma University（吉马大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究通过DFT计算，系统研究了三角相LaBiO$_3$的结构、电子、弹性、光学及热电性质，发现其具有3.51 eV间接宽带隙和延展性，并评估了其在光伏和热电领域的应用潜力。
AI 中文摘要
本研究利用密度泛函理论（DFT），结合ONCVVPSP赝势和PBE泛函，研究了三角相LaBiO$_{3}$钙钛矿氧化物（空间群R3c）的结构、电子、弹性、光学和热电性质。通过状态方程确定了基态参数，包括晶格常数、体积、体模量及其压力导数。应用Hubbard修正（GGA+U）揭示了间接宽带隙，其值为3.51 eV。采用Voigt-Reuss-Hill平均方案计算了力学性质，包括各向异性因子、弹性模量和泊松比。体模量与剪切模量之比表明三角相具有延展性。此外，还计算了德拜温度和声速。在0-35 eV光谱范围内评估了光学特性（吸收系数、折射率和电子能量损失函数）。最后，计算了半经典输运系数，包括电导率、塞贝克系数和功率因子，以评估该材料的热电潜力。
英文摘要
Using density functional theory (DFT) with the ONCVVPSP pseudopotential and PBE functional, this study investigates the structural, electronic, elastic, optical, and thermoelectric properties of the trigonal LaBiO$_{3}$ perovskite oxide (space group R3c). Ground-state parameters lattice constant, volume, bulk modulus, and its pressure derivative were determined using the equation of state. Applying the Hubbard correction (GGA+U) revealed an indirect, wide band gap of 3.51 eV. Mechanical properties, including the anisotropy factor, elastic modulus, and Poisson's ratio, were calculated via the Voigt-Reuss-Hill averaging scheme. The bulk-to-shear modulus ratio identifies the trigonal phase as ductile. Additionally, Debye temperatures and sound velocities were computed. Optical characteristics (absorption coefficient, refractive index, and electron energy loss function) were evaluated across a 0-35 eV spectral range. Finally, semi-classical transport coefficients, including electrical conductivity, Seebeck coefficient, and power factor, were calculated to assess the material's thermoelectric potential.
Comments14 pages, 9 figures
Journal refCondens. Matter Phys. 2026, 29 (3), 33703
