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

Abstract

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.

Keywords:

• Borates
• ab initio calculation
• electronic bands
• crystal structure

Acknowledgment

This work was supported by the Russian Foundation for Basic Research Grant No. 20-42-240009.