Al3Sc态密度的第一原理计算

First-principles Calculations on Density of States of Al3Sc

应用赝势平面波方法,利用第一性原理CASTEP软件,采用超软赝势和广义梯度近似(GGA)计算Al 3Sc的晶格常数及态密度.研究表明,Al 3Sc的成键在费米能附近主要由Al原子的p轨道电子与Sc原子的d轨道电子杂化而成,费米能级以上是由Sc-Sc共价键和Al-Sc杂化键贡献的;费米面处的电子态密度很小,共价键增强,有很好的区域稳定性;在费米能级两侧,Al3Sc体现很强的共价性.

The method of the paper is the plane-wave pseudo-potential,which is based on the density functional theory.Ultra-soft pseudo-potential(USPP)and generalized gradient approximation(GGA)were used to calculate the lattice constant and analyze the density of state Al 3Sc by CASTEP software based on the first-principle theory,the results show that,near by the Fermi energy,the bonds of Al 3Sc are mainly mixed by electrons of Al p and electrons of Sc d;Over the Fermi energy,those bonds are mainly contributed by covalent bond of Sc-Sc and hybrid bond of Al-Sc;the electrons on the Fermi energy which have low density of state and high covalent bond,show good regional stability;on either side of Fermi energy,Al 3Sc reflect high covalent.