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Issue 40, 2014
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A semiconductive superhard FeB4 phase from first-principles calculations

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An oP10–FeB4 phase [H. Gou, et al., Phys. Rev. Lett., 2013, 111, 157002] was recently synthesized based on previous theoretical predictions. In this study, a high-pressure phase of FeB4 (tP10–FeB4) was proposed through first-principles calculations. The tP10–FeB4 structure, which contains two formula units per unit cell, belongs to tetragonal symmetry with the space group P42/nmc. The boron atoms in tP10–FeB4 are present as tetrahedron configurations. Enthalpies as a function of pressure indicate that this new phase is probable to achieve through a phase transition from the oP10–FeB4 phase above ∼65.9 GPa. The softening of acoustic phonon at T points in the Brillouin zone may be the driving force behind the phase transition. Further analyses reveal that the tP10–FeB4 phase is a potential superhard semiconductor.

Graphical abstract: A semiconductive superhard FeB4 phase from first-principles calculations

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Publication details

The article was received on 17 Jun 2014, accepted on 02 Sep 2014 and first published on 02 Sep 2014

Article type: Paper
DOI: 10.1039/C4CP02660H
Citation: Phys. Chem. Chem. Phys., 2014,16, 22008-22013
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    A semiconductive superhard FeB4 phase from first-principles calculations

    Q. Wang, Q. Zhang, M. Hu, M. Ma, B. Xu and J. He, Phys. Chem. Chem. Phys., 2014, 16, 22008
    DOI: 10.1039/C4CP02660H

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