First-principles calculations on doped CrB4

Abstract

The structural stability, electronic properties，the elastic properties and hardness of three C-doped CrB4 compounds were calculated by first principle calculations method. The electronic properties were carried out to discuss the effect of doped C on the conductivity, chemical bonding components and orbital hybridization of CrB4. What is more, we employed a semiempirical method to evaluate the hardness of these three crystals. Mechanical properties and large hardness of them indicate that they are hard materials. In addition, the influence of pressure on the elastic constants of the three structures is different. The c-axis direction of CrCB3 and CrC2B2 is relatively more difficult to compress.