Influence of the Hubbard U Correction on the Electronic Properties and Chemical Bands of the Cubic (m3¯m) Phase of SrTiO Using GGA/PBE and LDA/CA-PZ Approximations.

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 (m3¯m) of STO were investigated. Our findings showed that the cubic phase (m3¯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 (m3¯m) phase of STO, which are 3.

Numerical study of a D-shaped optical fiber SPR biosensor for monitoring refractive index variations in biological tissue via a thin layer of gold coated with titanium dioxide.

This study aims to explore the numerical analysis of the impact of integrating titanium oxide (TiO) into a D-shaped optical fiber biosensor based on surface plasmon resonance (SPR). A thin layer of gold (Au) is applied to the flat section of the fiber, which is also coated with a thin layer of titanium dioxide (TiO). The behavior and performance of the proposed biosensor for use in biological environments are evaluated using the finite element method (FEM).

Overview of the Structural, Electronic and Optical Properties of the Cubic and Tetragonal Phases of PbTiO by Applying Hubbard Potential Correction.

We have performed a systematic study resulting in detailed information on the structural, electronic and optical properties of the cubic (m3¯m) and tetragonal (4mm) phases of PbTiO applying the GGA/PBE approximation with and without the Hubbard U potential correction. Through the variation in Hubbard potential values, we establish band gap predictions for the tetragonal phase of PbTiO that are in rather good agreement with experimental data. Furthermore, the bond lengths for both phases of PbTiO were assessed with experimental measurements, confirming the validity of our model, while chemical bond analysis highlights the covalent nature of the Ti-O and Pb-O bonds.