First-principle calculations on doped Cr[B.sub.4]

The structural stability, electronic properties, the elastic properties, and the hardness of three C-doped Cr[B.sub.4] 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 CrC[B.sub.3] and Cr[C.sub.2][B.sub.2] is relatively more difficult to compress. Key words: doped Cr[B.sub.4], first-principles, electronic properties, hardness, pressure
1. Introduction Hard materials [1, 2] have aroused extensive attention due to their excellent properties in industrial development and technology, such as aviation, integrated circuits, and high-speed rail tracks in [...]