Mechanism for the metal-conducting behavior of a single crystal

Han, Xianyue; Liu, Zhongyuan; Xin, Shengwei; He, Julong; Xu, Bin; Tian, Yongjun

doi:10.1016/j.ssc.2010.05.013

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2014

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“…In general, B atoms in metal borides exist in chains, double chains, two-dimensional planar or buckled graphite-like layers, or three-dimensional networks, depending on the boron content. Boron polyhedra in metal borides, such as boron octahedra in CaB 6 and CaB 4 type structures, 37,38 are not rare. However, to the best of our knowledge, boron tetrahedra have not been found in metal borides.…”

Section: Resultsmentioning

confidence: 99%

A semiconductive superhard FeB₄phase from first-principles calculations

Wang

Zhang

et al. 2014

Phys. Chem. Chem. Phys.

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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.

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Section: Resultsmentioning

confidence: 99%