Synthesis of a predicted layered LiB via cold compression

Kolmogorov, Aleksey N.; Hajinazar, Samad; Angyal, Chris; Кузнецов, В. Л.; Jephcoat, A. P.

doi:10.1103/physrevb.92.144110

Cited by 26 publications

(28 citation statements)

References 54 publications

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“…For example, metal diborides have been observed to have not only flat but also buckled B layers19. The known hP3-LiBC28 has hexagonal nets based on B and C, the predicted29 and recently observed30 hP8-Li 2 B 2 has an extra close-packed Li layer inserted between the B sheets, while the recently discovered hP8-Na 2 MgSn has a composite Mg-Sn hexagonal layer and an extra Na layer31. BaSn 2 appears to be the only synthesized compound with zigzag Sn layers32.…”

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confidence: 80%

Ab initio engineering of materials with stacked hexagonal tin frameworks

Shao

Beaufils

Kolmogorov

2016

Sci Rep

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The group-IV tin has been hypothesized to possess intriguing electronic properties in an atom-thick hexagonal form. An attractive pathway of producing sizable 2D crystallites of tin is based on deintercalation of bulk compounds with suitable tin frameworks. Here, we have identified a new synthesizable metal distannide, NaSn2, with a 3D stacking of flat hexagonal layers and examined a known compound, BaSn2, with buckled hexagonal layers. Our ab initio results illustrate that despite being an exception to the 8-electron rule, NaSn2 should form under pressures easily achievable in multi-anvil cells and remain (meta)stable under ambient conditions. Based on calculated Z2 invariants, the predicted NaSn2 may display topologically non-trivial behavior and the known BaSn2 could be a strong topological insulator.

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confidence: 80%

Ab initio engineering of materials with stacked hexagonal tin frameworks

Shao

Beaufils

Kolmogorov

2016

Sci Rep

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“…4 in the local density approximation (LDA) and observed a typical degree of agreement between the LDA and GGA flavors, with the former tending to overstabilize more compact structures. 63,64 Namely, the P 4 1 32 to P 2 1 transition occurred at 8.0 GPa with a 4.9% drop in volume and a change in bulk modulus from 102.5 to 70.3 GPa while the dynamical destabilization of P 4 1 32 and P 4 1 2 1 2 was observed above 14 GPa and below 20 GPa, respectively.…”

Section: B Xrd and Ab Initio Structure Characterizationmentioning

confidence: 96%

Electronic and structural response to pressure in the hyperkagome-lattice Na3Ir3O8

et al. 2018

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The hyper-kagome lattice iridate Na3Ir3O8, closely related to spin liquid candidate Na4Ir3O8, is unusual in that spin-orbit interactions acting on the 1/3-filled J eff = 1/2 state lead to a semimetallic ground state, in contrast to the conventional insulating Mott state stabilized by SO interactions in the 1/2-filled J eff = 1/2 state of other iridates including Na4Ir3O8. We have studied the evolution of crystal structure, electronic structure, and transport in Na3Ir3O8 under high pressure using xray diffraction, x-ray absorption near edge structure, and electrical resistance measurements in a diamond anvil cell. The study was augmented by the use of ab initio calculations which provided insight into pressure-induced changes in crystal and electronic structure. We found that Na3Ir3O8 transforms from a semimetal to an insulator under pressure, with an estimated energy gap that increases to about 130 meV at P ∼ 9 GPa. At approximately 10 GPa a cubic-to-monoclinic structural transition takes place between two insulating phases. This structural transition features a sizable volume collapse and a high-pressure phase characterized by apparent dimerization of Ir-Ir distances, wide dispersion of Ir-O-Ir bond angles, and an increase in the occupation of 5d states. Although the energy gap is reduced in the high-pressure phase, insulating behavior remains to the highest pressures ∼ 1 Mbar. The strongly pressure-dependent insulating gap shows a positive correlation with the expectation value of the angular part of the SO interaction, L • S , which may indicate an active role of SO interactions in stabilizing the insulating state that emerges in the compressed Na3Ir3O8 structure.

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“…Finally, the atomic exchange with metal borides is also possible. For example, the Cmmm structure could be realized through the recently synthesized LiB layer by the displacement reaction: 4 LiB+2 H 2 →4 Li+B 4 H 4 .…”

Section: Figurementioning

confidence: 99%

Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

et al. 2016

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Two-dimensional (2D) boron sheets have been successfully synthesized in recent experiments,h owever,s ome important issues remain, including the dynamical instability, high energy,and the active surface of the sheets.Inanattempt to stabilize2 Db oron layers,w eh ave used density functional theory and global minimum search with the particle-swarm optimization method to predict four stable 2D boron hydride layers,n amely the C2/m, Pbcm, Cmmm, and Pmmn sheets. The vibrational normal mode calculations reveal all these structures are dynamically stable,i ndicating potential for successful experimental synthesis.T he calculated Youngs modulus indicates ah igh mechanical strength for the C2/m and Pbcm phases.M ost importantly,t he C2/m, Pbcm, and Pmmn structures exhibit Dirac cones with massless Dirac fermions and the Fermi velocities for the Pbcm and Cmmm structures are even higher than that of graphene.T he Cmmm phase is reported as the first discovery of Dirac ring material among boron-based 2D structures.T he unique electronic structure of the 2D boron hydride sheets makes them ideal for nanoelectronics applications.

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Synthesis of a predicted layered LiB via cold compression

Cited by 26 publications

References 54 publications

Ab initio engineering of materials with stacked hexagonal tin frameworks

Ab initio engineering of materials with stacked hexagonal tin frameworks

Electronic and structural response to pressure in the hyperkagome-lattice Na3Ir3O8

Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

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