Electronic structure, optical dielectric constant and born effective charge of EuAlO3

• Rietveld refinement confirms EuAlO3 (EAO) is orthorhombic with space group Pbnm.
• The electronic structure of EAO has been studied for the first time.
• The theoretical DOS has been compared with the X-ray Photoemission spectrum.
• The calculated chemical shifts suggest a strong coupling between Al and O in EAO.
• The calculated optical properties show a considerable anisotropy in this material.

EuAlO3 (EAO) is synthesized by the sol–gel process. The Rietveld refinement of the X-ray diffraction data shows that the material has orthorhombic structure with Pbnm space group. The density functional theory calculations are initiated with the experimental lattice parameters. The full potential linearized augmented plane wave method and projector augmented wave method are used to investigate the ground state properties of EAO. An indirect band gap of 1.8 eV is observed with the valence band maximum at the Γ point and the conduction band minimum at the R point. The X-ray photoemission spectroscopy (XPS) spectra of EAO are obtained in the energy window of 0–1000 eV. Using the electronic density of states, the valence band (VB) spectrum of EAO is generated and compared with the observed VB-XPS spectrum. The optical dielectric constant and the refractive index of the material are calculated for the photon energy radiation. The optical properties show a considerable anisotropy in the material. The Born effective charge of various elements and the dielectric tensor of EAO have been calculated.