高压下铝、铜、铅、钽的状态方程和电子转移

 用缀加球面波方法研究了元素金属铝、铜、铅和钽的电子结构。由第一性原理计算获得上述金属的状态方程（T=0）与实验有较好符合。定量地讨论了压缩度V₀/V=1.0→5.0范围内发生的电子转移。对过渡金属（Ta）由于s、p带相对d带的移动，这种转移量较大；而另外三种金属只显示较小转移量则仅是接近Fermi能级处的状态杂化程度变化所致。

EQUATION OF STATE AND ELECTRONIC TRANSFER FOR Al, Cu, Pb AND Ta UNDER ULTRAHIGH PRESSURES

The electronic structures of the elemental metal Al, Cu, Pb and Ta have been studied in terms of the Augmented Spherical Wave method. The equation of states (T=0) of the metals from the first principle calculations are in good accord with the experiments. The pressure-induced transferences ,of electrons between s, p and d orbitals are discussed quantitatively within the compression range of K0/K=1.0-5.0. In transition metal (Ta) the transference is much pronounced because the s and p bands shift with respect to d band, while other three metals show fairly small transference because only the degree of hybridization changes for those states near Fermi level.