LDA DFT simulations of an isolated silicon donor on the (110) surface of GaAs

4th Workshop on Theory, Modelling and Computational Methods for Semiconductors

物理学;计算机科学

Tilley, F.J.^1 ; Roy, Mervyn^1 ; Maksym, P.A.^1

Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH, United Kingdom^1

关键词: Bandgap state;    Eigen-value;    Local density;    Silicon band gap;    Super cell;    Total energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/526/1/012009/pdf
DOI  :  10.1088/1742-6596/526/1/012009

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The convergence of the band gap state of a single silicon dopant on the (110) surface of GaAs was investigated. By simulating different sized super-cells we were able to show that a 3×4 super-cell provides a well converged calculation for modelling an isolated dopant, with the total energy being converged to 1 part in 1000. The local density of the silicon band gap state was then checked against a number of more intensive calculations and was found to be well converged, with an eigenvalue accurate to within 3 meV.