Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 5(21), p. 2499-2506, 2019
DOI: 10.1039/c8cp07161f
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Computational discovery and characterization of new B2O phases
Journal article published in 2019 by
Jianyun Wang,
Quan Li 
,
Chris J. Pickard,
Changfeng Chen,
Yanming Ma
,
Chris J. Pickard,
Changfeng Chen,
Yanming Ma
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Abstract
Our theoretical investigations have unraveled peculiar bonding characters in the current identified superconducting phases for B2O at high pressure, especially the evolution of chemical bonds and electronic states associated with the B12 icosahedral unit in the orthorhombic phase and the pseudo-layered trigonal phase.