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Updated: Aug 3, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First-Principles Study of the Magnetic and Electronic Structure of NdB4
Pengyan Tao1,2,3, Jiangjiang Ma2,3, Shujing Li1
1College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing 100029, China.
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.
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