Pressure-Induced Phase Transition of Ruthenium Diboride

Based on the first-principles calculations, we firstly predict that RuB2 undergoes a phase transition from the orthorhombic phase to the hexagonal phase with a volume collapse of 1% when the applied pressure is 15.7GPa. The values of calculated elastic moduli indicate that RuB2 and RuN2 are low compressibility materials. Based on the calculated electronic density of states and valence charge density distribution, the bonding nature of RuB2 is examined to obtain a deeper insight into the physical origin of the mechanical properties. The metallicity and high elastic moduli of RuB2 and RuN2 suggest that they are potential hard conductors.