Equation of State and Electronic Transfer for Al, Cu, Pb and Ta under Ultrahigh Pressures
-
摘要: 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=1.05.0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。Abstract: 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 orbital are discussed quantitatively within the compression range of V0/V=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.
-
Key words:
- equation of state /
- electronic structure /
- band structure calculation
-
Nellis W J, Moriarty J A, Mitchell A C, et al. Phys Rev Lett, 1988, 60: 1414. McMahan A K, Moriarty J A. Phys Rev B, 1983, 27: 3235. Yin M T, Cohen M L. Phys Rev B, 1982, 25: 7403. Yin M T, Cohen M L. Phys Rev Lett, 1980, 45: 1004; Phys Rev B, 1982, 26: 5668. Moriarty J A. Phys Rev B, 1977, 16: 2537. Moriarty J A. Phys Rev B, 1982, 26: 1754. Andersen O K. Phys Rev B, 1975, 12: 3060; Andersen O K, Jepsen O. Physica B (Utrecht), 1977, 91: 317. Mackintosh A R, Andersen O K. Electrons at the Fermi Surface. Edited by M Springford. New York: Cambridge University Press, 1980. McMahan A K, Yin M T, Cohen M L. Phys Rev B, 1981, 24: 7210. Ross M. Rep Prog Phys, 1985, 48: 1. Williams A R, Kubler J, Gellat C D Jr. Phys Rev B, 1979, 19: 6094. Jin Qinghua, Ding Datong, Wang Dingsheng. Chin Phys Lett, 1988, 5: 193. Albers R C, McMahan A K, Muller J E. Phys Rev B, 1985, 31: 3435. Xu Jian, Mao Hokwang, Bell M P. High Temperature-High Pressures, 1984, 16: 495. Al'tshuler L V, Kalitkin N N, Kuzmina L V, et al. Zh Eksp Teor Fiz, 1977, 72: 317; Sov Phys JEPT, 1977, 45: 167. -
点击查看大图
计量
- 文章访问数: 7232
- HTML全文浏览量: 530
- PDF下载量: 896
下载:
