Abstract :
Using first-principles calculations, we systematically studied the mechanical properties and electronic structure of the recently synthesized diamondlike BC5. Our calculated bulk modulus B, shear modulus G, elastic constant c 44 , and theoretical hardness H confirm that BC5 is an ultraincompressible and superhard material. Also, it exhibits mechanical stability and metallic features. Electronic structures show that a strong covalent bond network through s p 3 hybridization is the origin of the excellent mechanical properties of BC5. Our results show that BC5 has good prospects in electronic application as a superhard material.
