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Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure

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Abstract

The structure prediction algorithm CALYPSO combined with density functional theory calculations are used to find the high-pressure stable structure of manganese diboride (MnB2) in the pressure range of 0–400 GPa. It is found that the pressure-induced phase transition sequence of MnB2 should be P63/mmc (hP6-MnB2) → Immm (oI18-MnB2) → Pnma (oP12-MnB2) → Imma (oI12-MnB2), and the transition pressure is 35.9, 62.4, and 137.3 GPa, respectively. Among them, oP12-MnB2 is a new stable orthorhombic phase in MnB2 and never have been reported before. At ambient conditions, the calculated hardness of hP6-MnB2 and oI18-MnB2 is 34.5 and 22.9 GPa, respectively, suggesting that they are potentially hard material. However, oP12-MnB2 and oI12-MnB2 just possess a smaller hardness value of 13.9 and 16.2 GPa at the pressure of 80 and 140 GPa, respectively. In addition, the electronic structure and chemical bonds studies showed that the strong covalent bond formed by B-B bonds serve as the primary factor for maintain the structural stability of oP12-MnB2 and oI12-MnB2 under high pressure. Furthermore, at the pressure of 140 GPa, the B-B bonds of oP12 phase exists obvious antibonding characteristics below Femi level. The filling of anti-bonding states is detrimental to the stability of the crystal structure, which is the reason why the oP12 phase is less stable than the oI12 phase at this pressure.

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Acknowledgements

This work was supported by the Natural Science Basic Research Program of Shaanxi Province under Grant No. 2024JC-YBQN-0044, the National Natural Science Foundation of China under Grant Nos. 11904282, and the Doctoral Scientific Research Foundation of Xi’an University of Science and Technology under Grant No. 2018QDJ029.

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Authors and Affiliations

  1. College of Science, Xi’an University of Science and Technology, Xi’an, 710054, People’s Republic of China

    Xiao F. Wang, Yi X. Wang, Hao Wu, Wu N. Xie, Yu X. Zhang & Zhuo Wang

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Contributions

YXW conceived the research, XFW performed atomic and electronic structure calculations. YXW, HW, WNX, YXZ and ZW analyzed the numerical results. XFW wrote the manuscript and all the authors commented on it.

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Correspondence to Yi X. Wang.

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Wang, X.F., Wang, Y.X., Wu, H. et al. Theoretical prediction of phase transition, mechanical and electronic properties of manganese diboride under pressure. Appl. Phys. A 130, 414 (2024). https://doi.org/10.1007/s00339-024-07558-9

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