First-Principles Study of the Magnetic and Electronic Structure of NdB4

Abstract

Due to their magnetic and physical properties, rare earth magnetic borides have been applied to a variety of critical technologies. In particular, rare earth tetraborides are more abundant as frustrated antiferromagnets. Here, the atomic structures, magnetic structures, and electronic structures of NdB4 have been studied by first-principle calculations. The ground state magnetic structure of NdB4 is determined. Moreover, the small energy difference between different magnetic structures means that there may be more than one magnetic structure that coexist. One can glean from the electronic structure of the magnetic ground state that the d orbital of Nd is strongly hybridized with the p orbital of B, and the f electron of Nd is highly localized. The computational results reveal the complexity of the magnetic structure and provide a theoretical basis for studying the magnetic ground state of NdB4.