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Improved first-principles electronic band structure for cubic (Pm 3¯ m) and tetragonal (P4mm, P4/mmm) phases of BaTiO3 using the Hubbard U correction
Computational Materials Science ( IF 3.1 ) Pub Date : 2022-11-21 , DOI: 10.1016/j.commatsci.2022.111913
Issam Derkaoui , Mohamed Achehboune , Issam Boukhoubza , Zineb El Adnani , Abdellah Rezzouk

The influence of Hubbard U potential on crystal structure and electronic properties of the cubic (Pm 3¯ m) and the two tetragonal (P4mm, P4/mmm) phases of BaTiO3 (BTO) perovskite has been investigated for the first time, using GGA-PBE approximation. Through the application of the GGA-PBE + U approximation, our results highlighted that the deviation of both lattice parameters and volume versus the experimental measurements is approximately less than 1%, and the calculated indirect band gaps of the three phases of BTO are in excellent agreement with the experimental data. The electronic investigations demonstrate that the band gap values of the three BTO polytypes, Pm 3¯ m, P4mm and P4/mmm phases, are 3.200 eV, 3.404 eV and 3.104 eV, respectively. On the other hand, the chemical bonds coupled with the DOS analysis suggest that the Ba-O and Ti-O bonds are mainly ionic and covalent, respectively. These results highlight that GGA-PBE approximation with Hubbard U correction could be an efficient method to achieve reliable band gap predictions with moderate computational cost. Hence, these findings could also be used as a theoretical reference for future research on these three phases of BTO perovskite.



中文翻译:

使用 Hubbard U 校正改进了 BaTiO3 的立方(Pm 3¯ m)和四方(P4mm,P4/mmm)相的第一性原理电子能带结构

Hubbard U势对立方晶体结构和电子性质的影响(Pm3个¯m) 和 BaTiO 3 (BTO) 钙钛矿的两个四方相 (P4mm, P4/mmm)已首次使用 GGA-PBE 近似进行了研究。通过应用 GGA-PBE + U 近似,我们的结果强调晶格参数和体积与实验测量值的偏差大约小于 1%,并且 BTO 三相的计算间接带隙非常好与实验数据一致。电子研究表明,三种 BTO 多型体的带隙值 Pm3个¯m、P4mm 和 P4/mmm 相位分别为 3.200 eV、3.404 eV 和 3.104 eV。另一方面,结合 DOS 分析的化学键表明 Ba-O 和 Ti-O 键分别主要是离子键和共价键。这些结果突出表明,具有 Hubbard U 校正的 GGA-PBE 近似可能是一种以适度的计算成本实现可靠带隙预测的有效方法。因此,这些发现也可以作为未来研究这三相BTO钙钛矿的理论参考。

更新日期:2022-11-21
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