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<p>Band gap engineering plays vital role in enhancing the material’s functionality. This account dedicates on investigating two targets. Firstly, the complete substitution of Ba with Magnesium (Mg<sup>2+</sup>) in BaTiO<sub>3</sub> to form the hypothetical MgTiO<sub>3</sub> unit cell. Secondly, the effect of introducing 25% (Mg<sup>2+</sup>) dopant on the physical characteristics of the modelled Ba<sub>0.75</sub>Mg<sub>0.25</sub>TiO<sub>3</sub> lattice. Simulation modeling based on density functional theory (DFT) calculations are the main theme of this study. Generalized Gradient Approximation (GGA-PBE) was implemented as exchange correlation functional supported by Hubbard parameter (U). For the pristine BaTiO<sub>3</sub>, the electronic properties including lattice parameters, band structure, density of states, vibration phonon dispersion, and Mulliken charge population have been reported. Results reveal that the structures under consideration are semiconductors and complete substituting A-site of BaTiO<sub>3</sub> with Mg<sup>2+</sup> ion would deviate the lattice constants and band gap by 4.7% and 3.1%, of MgTiO<sub>3</sub>. Incorporating 25% Mg doping level would reduce the band gap to 2.84&#xa0;eV. Covalent and ionic characters are observed for the molecular constituents of BaTiO<sub>3</sub> and MgTiO<sub>3</sub> systems. Investigation the optical properties displays enhancing optical performance within the visible and near Infrared regions of the electromagnetic wave. Analysis of the mechanical properties displays that the studied crystals are anisotropic and brittle. Finally, thermodynamic properties for instance, free energy, enthalpy, entropy, and heat capacity of both structures are estimated under temperature ranged from (0–1000) K. Accordingly, this atomistic effort indicates that the modeled MgTiO<sub>3</sub> and Ba<sub>0.75</sub>Mg<sub>0.25</sub>TiO<sub>3</sub> phases represent potential candidates for optoelectronics.</p>

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A First-Principles Investigation on the Thermo-mechanical Characteristics of Mg-Doped BaTiO3

  • 期刊论文

  • 发表日期：

    2025年11月29日

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  • Zainab N. Jaf,
  • Hussein A. Miran,
  • Nooralhuda Hassan,
  • Ebtisam M.-T. Salman,
  • M. Mahbubur Rahman,
  • Amun Amri

摘要

Band gap engineering plays vital role in enhancing the material’s functionality. This account dedicates on investigating two targets. Firstly, the complete substitution of Ba with Magnesium (Mg2+) in BaTiO3 to form the hypothetical MgTiO3 unit cell. Secondly, the effect of introducing 25% (Mg2+) dopant on the physical characteristics of the modelled Ba0.75Mg0.25TiO3 lattice. Simulation modeling based on density functional theory (DFT) calculations are the main theme of this study. Generalized Gradient Approximation (GGA-PBE) was implemented as exchange correlation functional supported by Hubbard parameter (U). For the pristine BaTiO3, the electronic properties including lattice parameters, band structure, density of states, vibration phonon dispersion, and Mulliken charge population have been reported. Results reveal that the structures under consideration are semiconductors and complete substituting A-site of BaTiO3 with Mg2+ ion would deviate the lattice constants and band gap by 4.7% and 3.1%, of MgTiO3. Incorporating 25% Mg doping level would reduce the band gap to 2.84 eV. Covalent and ionic characters are observed for the molecular constituents of BaTiO3 and MgTiO3 systems. Investigation the optical properties displays enhancing optical performance within the visible and near Infrared regions of the electromagnetic wave. Analysis of the mechanical properties displays that the studied crystals are anisotropic and brittle. Finally, thermodynamic properties for instance, free energy, enthalpy, entropy, and heat capacity of both structures are estimated under temperature ranged from (0–1000) K. Accordingly, this atomistic effort indicates that the modeled MgTiO3 and Ba0.75Mg0.25TiO3 phases represent potential candidates for optoelectronics.