A semi-empirical Hamiltonian for boron, phosphorus and compounds containing boron, phosphorus and silicon.

Electronic structure;Boron;Semi-empirical;Condensed matter;Hamiltonian;Nanostructures

Paul S. Tandy

University:University of Louisville

Department:Physics and Astronomy

关键词: Electronic structure;    Boron;    Semi-empirical;    Condensed matter;    Hamiltonian;    Nanostructures;   

Others  :  https://ir.library.louisville.edu/cgi/viewcontent.cgi?article=2416&context=etd

美国|英语

来源: The Universite of Louisville's Institutional Repository

【 摘 要 】

In this work, a 25 parameter semi-empirical Hamiltonian for boron and phosphorus is developed. The Hamiltonian contains both environment-dependent terms and electron-correlation terms with the on-site charge calculated self-consistently. One of the goals of this work is to obtain the parameterized Hamiltonian for boron and phosphorus by fitting the properties of small boron and phosphorus clusters and the bulk phases, as obtained by our method, to ab-initio calculations. The general structure of this Hamiltonian and all phenomenological functions contained within have been successful in predicting the properties of intermediate silicon clusters as well as extended structures of silicon with great precision. Large nanostructures and phosphorus and boron doped silicon structures are explored.