Abstract
A new hard superconducting phase of RhB4 with the space group Cmca is predicted, and the phase transition and mechanical and superconducting properties of RhB4 under 300 GPa are studied using first principles. We predict a new high-pressure phase of RhB4 by substituting the most stable Cmca structure of OsB4, known for its excellent mechanical properties. The calculated enthalpy shows that above 112.6 GPa, Cmca is superior to Pmmn as was previously predicted by particle swarm optimization. The stability of the predicted phase is checked using formation enthalpy, elastic constant and phonon dispersion. Additionally, the convex hull of the Rh-B system confirms that the phase is expected to be synthesized experimentally. The Cmca phase is an incompressible hard material with a hardness of 23.75 GPa at 300 GPa attributed to strong intralayer covalent B-B bonds. Furthermore, the phase is a relatively pressure-insensitive superconductor, with a Tc of 8.6 K at 112.6 GPa and a pressure-dependent coefficient of -0.03 K GPa-1. The finding reveals a superconducting hard material that is well-suited for extreme high-pressure environments.
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