First Principle Calculations of Quasiparticle Energies for Band Structures of Si and GaAs
WANG Jianqing1, GU Zongquan2, WANG Bingxin2, LI Mingfu1,2,3
1Department of Physics, Graduate School, Academia Sinica, Beijing 100039
2Institute of Semiconductors, Academia Sinica, Beijing 100083
3Department of Physics, Fudan University, Shanghai 200433
First Principle Calculations of Quasiparticle Energies for Band Structures of Si and GaAs
WANG Jianqing1;GU Zongquan2;WANG Bingxin2;LI Mingfu1,2,3
1Department of Physics, Graduate School, Academia Sinica, Beijing 100039
2Institute of Semiconductors, Academia Sinica, Beijing 100083
3Department of Physics, Fudan University, Shanghai 200433
Abstract： We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42eV in comparison to the experimental values of 1.17 and 1.52e V, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.
WANG Jianqing;GU Zongquan;WANG Bingxin;LI Mingfu;. First Principle Calculations of Quasiparticle Energies for Band Structures of Si and GaAs[J]. 中国物理快报, 1991, 8(4): 207-210.
WANG Jianqing, GU Zongquan, WANG Bingxin, LI Mingfu,. First Principle Calculations of Quasiparticle Energies for Band Structures of Si and GaAs. Chin. Phys. Lett., 1991, 8(4): 207-210.
ZHANG Guoping;MAO Yongsheng;ZONG Xiangfu;SUN Xin;LU Jicun;Kee Hag Lee;Tae Young Park;FU Rouli;CHU Junhao. Self-Trapping Process of Exciton in C60[J]. 中国物理快报, 1995, 12(11): 665-668.
1991, Vol. 8 
