LCAO방법에 의한 BCC 금속(Mo) (100)면의 전자상태

Abstract

Mo (100)표면의 전자구조를 LCAO방법을 사용해서 계산하였다.

표면상태와 공명현상이 2DBZ의 대칭이 가장 많은 방향을 따라 유사하게 된다. 표면 가까이의 국소상태의 밀도를 계산하고 표면상태 때문에 생기는 상태밀도를 논의한다. 중요한 표면현상이 Fermi에너지 아래 0-0.1 Ryd 범위에서 나타남을 보인다. 그리고 실험치와 잘 맞는다.

The electronic structure of the ideal (100) of Mo is calculated using a parametrized linear combination of atomic orbitals. Surface states and resonances are nearly identified along the high symmetry directions of the two dimensional Brillouin zone.

The local density of states near the surface is presented and the main modifications due to the surface states are discussed. Significant surface features are found in the range 0-0.01 Ryd below the Fermi energy in agreement with the experimental results.

The electronic structure of the ideal (100) of Mo is calculated using a parametrized linear combination of atomic orbitals. Surface states and resonances are nearly identified along the high symmetry directions of the two dimensional Brillouin zone.

The local density of states near the surface is presented and the main modifications due to the surface states are discussed. Significant surface features are found in the range 0-0.01 Ryd below the Fermi energy in agreement with the experimental results.