First-principles study of multifunctional Mn2B3 materials with high hardness and ferromagnetism

Chunhong Xu; Kuo Bao; Sheng Wang; Gang Wu; Shuailing Ma; Liangliang Li; Paul K Chu; Chao Liu

doi:10.1039/d3cp04414a

First-principles study of multifunctional Mn₂B₃ materials with high hardness and ferromagnetism

Phys Chem Chem Phys. 2024 Apr 17;26(15):12009-12015. doi: 10.1039/d3cp04414a.

Authors

Chunhong Xu¹, Kuo Bao², Sheng Wang¹, Gang Wu¹, Shuailing Ma³, Liangliang Li¹, Paul K Chu⁴, Chao Liu¹

Affiliations

¹ School of Physics and Electronic Engineering, Northeast Petroleum University, Daqing, 163318, China. xuchunhong@nepu.edu.cn.
² State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. baokuo@jlu.edu.cn.
³ Institute of High Pressure Physics, School of Physical Scientific and Technology, Ningbo University, Ningbo, 315211, China. msljlu@163.com.
⁴ Department of Physics, Department of Materials Science and Engineering, and Department of Biomedical Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong, China.

PMID: 38576324
DOI: 10.1039/d3cp04414a

Abstract

Transition metal boride TM₂B₃ is widely studied in the field of physics and materials science. However, Mn₂B₃ has not been found in Mn-B systems so far. Mn₂B₃ undergoes phase transitions from Cmcm (0-28 GPa) to C2/m (28-80 GPa) and finally to C2/c (80-200 GPa) under pressure. Among these stable phases, Cmcm- and C2/m-Mn₂B₃s comprise six-membered boron rings and C2/c-Mn₂B₃ has wavy boron chains. They all have good mechanical properties and can become potential multifunctional materials. The strong B-B covalent bonding is mainly responsible for the structural stability and hardness. Comparison of the hardness of the five TM₂B₃s with different bonding strengths of TM-B and B-B bonds reveals a nonlinear change in the hardness. According to the Stoner model, these structures possess ferromagnetism, and the corresponding magnetic moments are almost the same as those of GGA and GGA + U (U = 3.9 eV, J = 1 eV).