First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF₃

The elastic, electronic structure, optical and thermodynamic properties of cubic fluoroperovskite crystal LiBeF3 were investigated using the ab initio method. The calculated lattice parameter, elastic constants Cij, bulk modulus B and shear modulus G at 0 GPa and 0 K are agreed well with previous reports. The obtained band structure shows that LiBeF3 has an indirect energy band gap of 7.64 eV, which is consistent with the known results. Then,...