Calculation of Dielectric Constants for Semiconductors-an Application of Ab Initio Pseudopotential Method
WANG Jianqing1, GU zongquan2, LI Mingfu3
1Despartment of Physics, Graduate School, Academia Sinica, Beijing 100039
2Institute of Semiconductors, Academia Sinica, Beijing 100083
3Department of Physics, Fudan University, Shanghai 200433
Calculation of Dielectric Constants for Semiconductors-an Application of Ab Initio Pseudopotential Method
WANG Jianqing1;GU zongquan2;LI Mingfu3
1Despartment 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 used ab initio pseudopotential method to generate basis wavefunctions and eigen energies to carry out first principle calculations of the static macroscopic dielectric constant for GaAs and Gap. The resulted converged random phase approximation (RPA) value is 12.55 and 10.71, in excellent agreement to the experimental value of 12.4 and 10.86, respectively. The inclusion of the exchange correlation contribution makes the calculated result slightly worsen. A convergence test with respect to the number of k points in Brillouin zone (BZ) integration was carried out. Sixty irreducible BZ k points were wed to achieve the converged results. Integration with only 10 special k points increased the RPA value by 15%.
(Other topics in dielectrics, piezoelectrics, and ferroelectrics and their properties)
引用本文:
WANG Jianqing;GU zongquan;LI Mingfu. Calculation of Dielectric Constants for Semiconductors-an Application of Ab Initio Pseudopotential Method[J]. 中国物理快报, 1991, 8(1): 21-24.
WANG Jianqing, GU zongquan, LI Mingfu. Calculation of Dielectric Constants for Semiconductors-an Application of Ab Initio Pseudopotential Method. Chin. Phys. Lett., 1991, 8(1): 21-24.
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 
