Phase transition and electronic properties of Co-As binary compounds at high pressure.
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ABSTRACT: New stable stoichiometries in the Co-As system are investigated up to 100 GPa by the CALYPSO structure prediction method. In particular, we found three novel stable compounds of Co2As-Pnma, CoAs2-Pnnm, and CoAs3-C2/m at high pressure. According to the theoretical electronic band structures, the structures of Co2As-Pnma, CoAs2-Pnnm, and CoAs3-C2/m have metallic characters, and a pressure-induced electronic topological transition was found in CoAs3-C2/m, which is not shown in other stoichiometries of the Co-As system. The calculated results of the electron localization function show that there are polar covalent bond interactions between Co atoms and As atoms in CoAs2-Pnnm and CoAs3-C2/m. The present results can be helpful for understanding diverse structures and properties of Co-As binary compounds under high pressure.
SUBMITTER: Zhang A
PROVIDER: S-EPMC9210071 | biostudies-literature |
REPOSITORIES: biostudies-literature
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