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Issue 110, 2014
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Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3

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Abstract

The crystallographic structure stability, spin state and electronic structure variation in tetragonal multiferroic material BiCoO3 under uniaxial pressure are investigated by means of first-principles density functional theory calculations. The lattice parameters, atomic internal coordinates and magnetic moment change abruptly under c axis compression of 9 GPa. A first-order structural phase transition occurs with a unit cell volume collapse of 9.5%, accompanied by the Co–O coordination polyhedron changing from CoO5 pyramid to the distorted CoO6 octahedron. A spin state transition of the Co3+ ions from the high-spin configuration in the CoO5 pyramidal coordination to the nonmagnetic low-spin configurations in the distorted CoO6 octahedron coordination has been explored. Contrasted electronic structure calculations are performed with PBE Generalized Gradient Approximation (GGA) and B3LYP hybrid functional. The hybrid functional drastically improves the band gap of the ground state. A controversial electronic structure has been predicted by GGA-PBE and B3LYP hybrid functional for the high pressure phase BiCoO3. We propose that the high pressure phase BiCoO3 is a nonmagnetic insulator.

Graphical abstract: Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3

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Publication details

The article was received on 28 Sep 2014, accepted on 14 Nov 2014 and first published on 17 Nov 2014


Article type: Paper
DOI: 10.1039/C4RA11408F
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RSC Adv., 2014,4, 64601-64607

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    Uniaxial pressure induced phase transitions in multiferroic materials BiCoO3

    X. Ming, X. Meng, Q. Xu, F. Du, Y. Wei and G. Chen, RSC Adv., 2014, 4, 64601
    DOI: 10.1039/C4RA11408F

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