Influence of the Hubbard U Correction on the Electronic Properties and Chemical Bands of the Cubic (Pm3¯m) Phase of SrTiO₃ Using GGA/PBE and LDA/CA-PZ Approximations.

ABSTRACT: By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the effects of the Hubbard U correction on the crystal structure, electronic properties, and chemical bands of the cubic phase (Pm3¯m) of STO were investigated. Our findings showed that the cubic phase (Pm3¯m) STO's band gaps and lattice parameters/volume are in reasonably good accordance with the experimental data, supporting the accuracy of our model. By applying the DFT + U method, we were able to obtain band gaps that were in reasonably good agreement with the most widely used experimental band gaps of the cubic (Pm3¯m) phase of STO, which are 3.20 eV, 3.24 eV, and 3.25 eV. This proves that the Hubbard U correction can overcome the underestimation of the band gaps induced by both GGA/PBE a

SUBMITTER: Derkaoui I 

PROVIDER: S-EPMC11243698 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature