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Theoretical aspects in structural distortion and electronic properties of lithium peroxide under high pressure

Abstract

Structural phase transition and electronic properties of Li2O2 under pressure up to 500 GPa have been investigated using first-principles calculations. The new structural phase transition has been proposed at the pressures around 75 GPa; P63/mmc → P21 and 136 GPa; P21 → P21c. The calculated phonon spectra have confirmed the dynamical stability of these structures. The pressure dependence of the O-O bond length, lattice dynamics, and band gaps in Li2O2 has also been reported. The PBE and HSE06 band gaps of the P63/mmc, P21, and P21c structures show the increasing trends with increasing pressure. Interestingly, the P63/mmc band gap and c/a ratio have significantly decreased with increasing the O-O bond length and ELF value around 11 and 40 GPa. At these pressures, the phonon frequency of the O-O stretching modes has softened. The finding reveals the effects of local distortion lattice in the P63/mmc structure. Our study provides the structural understanding and electronic properties of Li2O2 under high pressure, which might be useful for improving the properties of Li2O2 for the lithium-air battery and CO2 capture.

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Publication details

The article was received on 27 Oct 2017, accepted on 12 Feb 2018 and first published on 12 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP07293G
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Theoretical aspects in structural distortion and electronic properties of lithium peroxide under high pressure

    P. Jimlim, K. Kotmool, U. Pinsook, S. Assabumrungrat, R. Ahuja and T. Bovornratanaraks, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07293G

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