Electronic structure and lattice dynamics of orthorhombic BiGaO3

• Electronic structure of the orthorhombic phase of BiGaO3 have been calculated within GGA, hybrid HSE and TB-mBJ functionals.
• Structural parameters were obtained within GGA and HSE functionals.
• The band gap of BiGaO3 is indirect with the value: 1.88 eV (GGA), 3.14 eV (HSE) and 3.00 eV (TB-mBJ).
• Elastic and vibrational properties were calculated.
• The phonon band structure shows a soft mode between Γ and Z direction.

The electronic structure, structural, elastic and vibrational properties of the orthorhombic BiGaO3 were calculated by using the density functional theory. For the electronic structure calculations standard generalized gradient approximation, nonlocal hybrid Heyd–Scuseria–Ernzerhof and semilocal Tran–Blaha functionals were used. The standard and hybrid functionals were applied to obtain structural parameters. The electronic structure shows that BiGaO3 is a indirect band gap semiconductor. The values of the band gap are 1.88 eV, 3.14 eV and 3.00 eV within generalized gradient approximation, hybrid and semilocal functionals, respectively. The direct method have been used to obtain the vibrational properties. The phonon band structure shows a soft mode between Γ and Z direction. This soft mode could be responsible for structural phase transition.