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Electronic and phonon structure of nickel hydroxide: first-principles calculation study

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Abstract

We carried out a complete study (magnetic, electronic, lattice dynamic, and point defects) of the β-nickel hydroxide (β-Ni(OH)2) from first-principles calculations based on density functional theory. It is found that both of the magnetic ground state and band structure of β-Ni(OH)2 are strongly dependent on the correlation effect of Ni d-electrons. Experimental founded antiferromagnetic ground state with spin coupling along c direction has been confirmed by DFT+U method, and the predicated band structure shows a direct band gap about 3.5 eV with the highest occupied valence and lowest occupied bands mainly composed by O p-electron and Ni d-electron. Negative longitude acoustic phonon frequency around K point has been found, which is originated from the weak OH bond. High frequency localized vibration of hydrogen atom makes it easy to break away, and so form a vacancy, in agreement with the prediction that H+ vacancy has the lowest formation energy.

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Authors and Affiliations

  1. State Key laboratory of Advanced Special Steel, Shanghai University, Shanghai, 200072, P.R. China

    Haoran Wang & Changjiang Song

  2. Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University, Shanghai, 200072, P.R. China

    Haoran Wang & Changjiang Song

  3. School of Material Science and Engineering, Shanghai University, Shanghai, 200072, P.R. China

    Haoran Wang & Changjiang Song

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  1. Haoran Wang
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  2. Changjiang Song
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Correspondence to Changjiang Song.

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Wang, H., Song, C. Electronic and phonon structure of nickel hydroxide: first-principles calculation study. Eur. Phys. J. B 92, 37 (2019). https://doi.org/10.1140/epjb/e2019-90369-6

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  • DOI: https://doi.org/10.1140/epjb/e2019-90369-6

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