Electronic band structures of NdFe3(BO3)(4) and NdGa3(BO3)(4) crystals: ab initio calculations

Krylova, S.; Gudim, I; Aleksandrovsky, A.; Vtyurin, A.; Krylov, A. Ferroelectrics. https://doi.org/10.1080/00150193.2021.1888219

NdFe3(BO3)4 and NdGa3(BO3)4 crystals are of great interest due to their physical properties. For example, NdFe3(BO3)4 crystal demonstrates magnetodielectric and magnetopiezoelectric effects, and NdGa3(BO3)4 crystal possesses luminescent and nonlinear optical properties. In this work, the properties of these materials are calculated by the plane-wave pseudo-potential method based on density functional theory. The structures of the crystals are optimized. The electronic structure of NdFe3(BO3)4 and NdGa3(BO3)4 are calculated.