Pmn21结构Li2VSiO4电子结构性质

Electronic structures of Pmn21-Li2VSiO4

采用基于密度泛函理论的第一性原理方法,计算了Pmn21-Li2VSiO4的结构参数、电荷密度与差分电荷密度、能带结构.结果发现,Pmn21-Li2VSiO4材料结构具备较好的结构稳定性;从电荷密度和差分电荷密度图可以看出,Li2VSiO4材料的电子键形成特点是离子键和共价键的混合;考虑自旋极化,计算得到自旋向上和自旋向下的电子能带结构,能带的带隙分别为1.75 eV和5.1 eV,用分波态密度分析了能带结构形成机理.

The structure parameters,charge density,differential charge density and band structure of Pmn21-Li2VSiO4 were calculated by the first principle method based on density functional theory.The results show that the structure of Pmn21-Li2VSiO4 has good structural stability.From the charge density and differential charge density diagram,we can see that the electronic bond formation of Li2VSiO4 is characterized by the mixture of ionic and covalent bonds.Considering spin polarization,we can calculate the electronic band structure of spin up and spin down,and the band gap is 1.75 ev and 5.1 ev respectively,using the fractional wave density of state,the mechanism of band structure is analyzed.