Electronic Structure of Transition Metal Surfaces: Ni(001)

Abstract

Recursion방법으로, Ni(100)표면의 상태밀도를 계산한다. 표면의 전자구조를 계산할 때 고려되어야 할 두 개의 중요한 효과, 비대칭성과 전하의 전이를 포텐셜에 고려하면, Ni(100)면의 상태밀도가 고체내부보다 폭이 줄어듬을 본다. 가장 가까운 원자와 다음 가까운 원자의 영향이 지배적이며 그 다음 가까운 원자의 영향은 무시할 수 있다.

내부 DOS에 비해서 yz/zx 궤도의 d전자가 가장 현저히 줄어든다. 우리의 계산결과를 광전자 사출효과의 실험과 비교한다.

Using the recursion method, the densities of states at (001) surfaces of Ni are calculated. Including the effect of charge transfer and asymmetry for the surface atoms, the surface density of states at Ni(001) is smaller root mean square widths than the bulk. The need to include second neighbours and the relative unimportance of third neighbours can be seen more clearly.

The narrowing relative to the bulk is greatest for the surface yz/zx density of states. Our results are compared with angular resolved photoemission theory and experiment.

Using the recursion method, the densities of states at (001) surfaces of Ni are calculated. Including the effect of charge transfer and asymmetry for the surface atoms, the surface density of states at Ni(001) is smaller root mean square widths than the bulk. The need to include second neighbours and the relative unimportance of third neighbours can be seen more clearly.

The narrowing relative to the bulk is greatest for the surface yz/zx density of states. Our results are compared with angular resolved photoemission theory and experiment.