RepOD

Using Vienna Ab-initio Simulation Package (VASP, v. 6.3.2) and applying projector augmented wave potentials, we performed first-principles density functional theory (DFT) calculations to study the monoclinic phase of β-Ga₂O₃ structure with the space group of C2/m which includes 20 atoms in its conventional unit cell. An energy cutoff of 510 eV, convergence tolerance of less than 0.03 eV/Å, and energy tolerance of less than 0.0001 eV with a 2 × 2 × 2 k-point grid were used for optimization calculations of 160-atom of 1 × 4 × 2 supercells with the symmetry turned off. Spin-polarized HSE06 hybrid functional was utilized with a fixed screening parameter and a 32% mixing parameter in order to get accurate structural and electronic properties. Our relaxation calculations resulted in a = 12.221 Å, b = 3.028 Å and c = 5.872 Å for lattice constants for the unit cell of β-Ga₂O₃ and the band gap of the pristine structure is Eg = 4.73 eV. relaxed structure of β-Ga₂O₃ with defects like Si_i9 complexes are presented here in CONTCAR format, which can be open using VESTA open source visualization software and also Notepad or any text editors.