Ru_2P晶体电子特性的第一性原理研究

采用广义梯度近似(GGA)和局域密度近似(LDA)两种方法,并结合密度泛函理论对Ru2P晶体进行了结构优化,结果表明常压下LDA方法得到的晶格参数和晶胞体积比GGA方法更接近实验值。为研究其电子特性,计算了Ru2P晶体的能带结构,给出Ru2P晶体在-20~20 eV能量范围内总的态密度以及Ru原子的s、p、d电子轨道的投影态密度;通过状态方程拟合压强-体积(P-V)关系得到Ru2P晶体的体积模量B0及其对压强的一阶导数B0′。最后,对0～40 GPa压强范围内Mulliken布居分析变化情况作了讨论。

Study on first principle for crystal Ru2P

The structure of crystal Ru2P is optimized by using density functional method combined with both generalized gradient approximation(GGA) and local density approximation(LDA).The results show that the LDA method is more suitable than GGA method to investigate the lattice parametres and volume of Ru2P at ambient pressure.In order to investigate the electronic properties,the band structure of Ru2P crystal is calculated.In addition,the total electronic density of states and the projected density of states of s,p and d states of Ru and P atoms are also presented for Ru2P with energy ranging from-20 to 20 eV.The pressure-volume(P-V) relation is fitted with different equations of state(EOS),and the bulk modulus B0 and its first pressure derivative of B0′ for crystal Ru2P are obtained.Finally,the Mulliken population analysis on atomic charges at the pressure range between 0 and 40 GPa is discussed.