Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH

Hu, Chaohao; Oganov, Artem R.; Zhu, Qiang; Qian, Guang‐Rui; Frapper, Gilles; Lyakhov, Andriy O.; Zhou, Huaiying

doi:10.1103/physrevlett.110.165504

Cited by 93 publications

(93 citation statements)

References 31 publications

(30 reference statements)

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“…Therefore, non-zero thickness is responsible for the energetic stability of the 2D boron polymorphs. Similarly, in a recent paper, it was found that BH, a novel high-pressure phase, adopts semiconducting structures with buckled boron layers broadly similar to the ones presented here and passivated by hydrogen atoms and only at ultrahigh pressures above 168 GPa transforms into a metallic phase with flat triangular boron layers [26].…”

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Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

et al. 2014

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It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio evolutionary structure search, novel 2D boron structure with non-zero thickness, which is considerably, by 50 meV/atom lower in energy than the recently proposed α-sheet structure and its analogues. In particular, this phase is identified for the first time to have a distorted Dirac cone, after graphene and silicene the third elemental material with massless Dirac fermions. The buckling and coupling between the two sublattices not only enhance the energetic stability, but also are the key factors for the emergence of the distorted Dirac cone.

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confidence: 99%

“…Structure searches were performed using the ab initio evolutionary algorithm uspex [21][22][23] which has been successfully applied to various bulk materials [24][25][26]. The extension to 2D structure prediction has been implemented and is now available in the uspex code.…”

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Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

et al. 2014

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“…Hydrides of B, Al, and Ga have been extensively researched in theory and experiment and show outstanding properties under pressure. 21 21 AlH 3 can be used as a hydrogen storage material with a relatively high hydrogen gravimetric density of 10.1 wt %. 22 The high-pressure structure (Pm-3n) of GaH 3 was predicted to be a superconductor with a high T c (73−86 K at 160 GPa).…”

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Pressure-Induced Structures and Properties in Indium Hydrides

et al. 2015

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The structures, electron properties, and potential superconductivity of indium hydrides are systematically studied under high pressure by first-principles density functional calculations. Upon compression, two stable stoichiometries (InH3 and InH5) are predicted to be thermodynamically stable. Particularly, in the two compounds, all hydrogen atoms exist in the form of H2 or H3 units. The stable phases present metallic features with the overlap between the conduction and the valence bands. The Bader analysis indicates that charges transfer from In atoms to H atoms. Electron-phonon calculations show that the estimated transition temperatures (Tc) of InH3 and InH5 are 34.1-40.5 and 22.4-27.1 K at 200 and 150 GPa, respectively.

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“…The first is to find global minimum among many local minima [3,4]. This has become an intensely studied topic in material design projects [5][6][7][8][9]. Various types of evolutionary algorithms [6][7][8][9][10] or simulated annealing [11] schemes have been developed, as well as the minimum hopping methods [5].…”

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Curved-line search algorithm for ab initio atomic structure relaxation

Chen

et al. 2017

Phys. Rev. B

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Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to dramatically accelerate this process. Results for metal clusters demonstrate the significant speedup of this method compared with conventional conjugategradient method.

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Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH

Cited by 93 publications

References 31 publications

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

Pressure-Induced Structures and Properties in Indium Hydrides

Curved-line search algorithm for ab initio atomic structure relaxation

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