Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 47(19), p. 31592-31598
DOI: 10.1039/c7cp06550g
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Investigations on structural determination of semi-transition-metal borides
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Abstract
The present calculations show a series of semi-transition-metal borides with the long-assumed I4/mcm symmetry are dynamically unstable and I4/m structure is predicted to be both energetically and dynamically stable by freezing the unstable phonon mode.