摘要
在紧束缚近似下，利用自洽总能计算给出了Ｚｎ／ＧａＡｓ（１１０）系统的表面几何结构．证明了低覆盖下Ｚｎ／ＧａＡｓ（１１０）表面弛豫是一普遍现象，它对准确地描述费密能级钉扎位置十分重要．由于吸附Ｚｎ原子的高局域ｓ轨道与表面Ｇａ原子ｓｐ３悬挂键轨道的杂化，使成键态位于能隙中距价带顶０７３ｅＶ处．
Abstract Under the tight binding approximation, the geometric structure of the Zn/GaAs(110) surface is calculated by a self consistent total energy method. It is found that the surface relaxation structure is a universal characteristic for low coverage adsorption, which is important in determining the Fermi level. The bonding states are pinned at 0 73eV above the top of the valence band by the covalent hybridization of the highly localized Zn s orbitals and the surface Ga sp 3 dangling bonds. A comparison is made with theoretical and experimental results of free and other adsorbate GaAs(110) surfaces.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第1期117-122,共6页
Acta Physica Sinica
基金
国家杰出青年科学基金
中国科学院"百人计划"资助
