LAUSR

Crystal structure, electronic, bonding and optical properties of monoclinic and trigonal phases of LiBaPO4 compound have been explored using the density functional theory based orthogonalized linear combination of atomic orbitals method. The outcomes of band structure and density of states reveal the insulating direct band gap (E g = 4.62 eV) and semiconducting indirect band gap (E g = 1.12 eV) natures of monoclinic and trigonal phases respectively. The highest bond order and shortest bond length of P–O bond disclose its highest strength over Ba–O and Li–O bonds in both phases of LiBaPO4. with %BO values of 53.20 and 59.34 in M-LiBaPO4 and T-LiBaPO4 respectively. Optical properties in the form of dielectric function, refractive index, optical conductivity and electron energy loss function have been comprehensively described. Dielectric studies demonstrate that the trigonal phase may find its use as a photovoltaic material for solar cell applications.