Ab initio parameterisation of the 14 band kp Hamiltonian: Zincblende study

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

物理学;计算机科学

Lundie, Mark^1 ; Tomic´, Stanko^1

Joule Physics Laboratory, University of Salford, United Kingdom^1

关键词: Ab initio calculations;    Ab initio density functional theories (DFT);    Atomistic levels;    Hartree-Fock formalism;    High performance computing;    Perturbation theory;    Quantum mechanical;    Semiconducting materials;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/526/1/012004/pdf
DOI  :  10.1088/1742-6596/526/1/012004

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Despite continued and rapid progress in high performance computing, atomistic level device modelling is still largely out of reach, necessitating the use of quantum mechanical continuum methods, including k·p perturbation theory. The effective use of such methods requires reliable parameterisation, often obtained from experiment and ab initio calculations. A major limitation of this, the systematic tendency of ab initio density functional theory to underestimate semiconducting material energy band gaps and related properties, can be greatly improved upon by the inclusion of exact exchange, calculated within the Hartree-Fock formalism. We demonstrate that the 14 band k·p Hamiltonian can be effectively parameterised using this method, at greatly reduced cost in comparison to GW methods.