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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
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| Cite this article: |
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WANG Jianqing, GU zongquan, LI Mingfu 1991 Chin. Phys. Lett. 8 21-24 |
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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%.
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| Keywords:
71.10.+x
71.20.Ad
77.90.+k
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Published: 01 January 1991
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