尖品石CSi2N4化合物的电子结构和硬度分析

采用密度泛函理论在广义梯度近似下的赝势平面波方法，对尖晶石CSi2N4体系进行晶格优化，得到能量最低的稳定结构，获得平衡态时的晶格常数，并计算了总能量、弹性常数、体变模量、能带结构和态密度，再根据计算结果对其稳定性和电子结构进行分析。最后，计算了尖晶石CSi2N4化合物的硬度，并与尖晶石结构的氮化碳（C3N4）进行了比较。

Theoretical Study of Electronic Structure and Hardness of Spinel-CSi2N4 Compounds

The electronic structure and elastic properties of ground state spinel-CSi2N4 are investigated using pseudopotential plane-wave method with the general gradient approximation to the density functional theory. The geometric structures of spinel-CSi2N4 is firstly optimized to obtain the most stable state with the lowest energy and the lattice parameters, then the total energy, elastic constants, bulk modulus, band structure and density of states are calculated and analyzed, and finally, the hardness of the compounds are calculated and compared with spinel-C3N4.