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

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  • Haoran Wang

    (State Key laboratory of Advanced Special Steel, Shanghai University
    Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University
    School of Material Science and Engineering, Shanghai University)

  • Changjiang Song

    (State Key laboratory of Advanced Special Steel, Shanghai University
    Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University
    School of Material Science and Engineering, Shanghai University)

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. Graphical abstract

Suggested Citation

  • Haoran Wang & Changjiang Song, 2019. "Electronic and phonon structure of nickel hydroxide: first-principles calculation study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(2), pages 1-8, February.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:2:d:10.1140_epjb_e2019-90369-6
    DOI: 10.1140/epjb/e2019-90369-6
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    Solid State and Materials;

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