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Magnetic, Mechanical, and Electronic Properties of RhH x (x = 0, 0.25, 0.75, 1) from First-Principles Calculations

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Abstract

The magnetic, mechanical, and electronic properties of RhH x (x = 0, 0.25, 0.75, 1) have been investigated by first-principles calculations based on density functional theory. It is shown that RhH x (x = 0.25, 0.75, 1) in the cubic structure are magnetic except for Rh. The total magnetic moments of RhH x (x = 0.25, 0.75, 1) decrease with increasing content of H, which mainly results from the change of the Rh moments. The calculated elastic constants indicate that RhH x (x = 0, 0.25, 0.75, 1) in the cubic structure are mechanically stable. With increasing H content, the bulk modulus, shear modulus, and Young modulus gradually decrease except the bulk modulus of RhH. By means of the values of the B/G ratio, it is concluded that H doping improves the ductile properties of Rh. The strong hybridization between H-s and Rh-d is the origin of magnetism for RhH x (x = 0.25, 0.75, 1) and decreases with increasing H content.

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Acknowledgements

This work was supported by the science and technology plan projects of Daqing (Grant No. zd-2016-068), Foundation of Heilongjiang Bayi Agricultural University (Grant No. XZR2014-16), and the Heilongjiang Provincial Youth Science Foundation (Grant No. QC2013C006).

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Authors and Affiliations

  1. College of Science, Heilongjiang Bayi Agricultural University, Daqing, 163319, China

    B. S. Chen, C. Y. Zuo, C. Wang & X. Y. Guan

  2. College of Science, Northeast Forestry University, Harbin, 150040, China

    Y. Z. Li

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  1. B. S. Chen
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  2. C. Y. Zuo
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Correspondence to B. S. Chen.

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Chen, B., Zuo, C., Wang, C. et al. Magnetic, Mechanical, and Electronic Properties of RhH x (x = 0, 0.25, 0.75, 1) from First-Principles Calculations. J Supercond Nov Magn 31, 799–803 (2018). https://doi.org/10.1007/s10948-017-4253-8

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  • DOI: https://doi.org/10.1007/s10948-017-4253-8

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