Publication Date

2-6-2019

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Ames Laboratory, Physics and Astronomy

OSTI ID+

1506102

Report Number

IS-J 9917

DOI

10.1039/C9CP00310J

Journal Title

Physical Chemistry Chemical Physics

Volume Number

21

Issue Number

10

First Page

5466

Last Page

5473

Abstract

The crystal structures of boron hydrides in a pressure range of 50–400 GPa were studied using the genetic algorithm (GA) method combined with first-principles density functional theory calculations. BH4 and BH5 are predicted to be thermodynamically unstable. Two new BH2 structures with Cmcm and C2/c space group symmetries, respectively, were predicted, in which the B atoms tend to form two-dimensional sheets. The calculated band structures showed that in the pressure range of 50–150 GPa, the Cmcm-BH2 phase has very small gaps, while the C2/c-BH2 phase at 200–400 GPa is metallic. The superconductivity of the C2/c-BH2 structure was also investigated, and electron–phonon coupling calculations revealed that the estimated Tc values of C2/c-BH2 are about 28.18–37.31 K at 250 GPa.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Department of Energy Subject Categories

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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