Conduction-band tight-binding description for Si applied to P donors

作     者：A. S. Martins Timothy B. Boykin Gerhard Klimeck Belita Koiller 

作者机构：Instituto de Física Universidade Federal Fluminense 24210-340 Niteroi-RJ Brazil Department of Electrical and Computer Engineering The University of Alabama in Huntsville Huntsville Alabama 35899 USA Network for Computational Nanotechnology Electrical and Computer Engineering Purdue University West Lafayette Indiana 47907 USA and Jet Propulsion Laboratory California Institute of Technology Pasadena California 91109 USA Instituto de Física Universidade Federal do Rio de Janeiro Cx.P. 68.528 21945-970 RJ Brazil 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2005年第72卷第19期

页      面：193204-193204页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is assessed by performing systematic comparisons between the descriptions of donor impurities in Si using this parametrization and previously reported ones. The spectral decomposition of the donor wave function demonstrates the importance of incorporating full band effects for a reliable representation, and that an incomplete real space description results from a truncated reciprocal space expansion as proposed within the effective mass theory.