Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

2019 ◽  
Vol 21 (35) ◽  
pp. 19639-19650 ◽  
Author(s):  
Abhilash Patra ◽  
Subrata Jana ◽  
Hemanadhan Myneni ◽  
Prasanjit Samal

Improved band gap of n-type semiconductor ZrS2 within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan

Optimal choice of the element-specific pseudopotential improves the band gap.


1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray

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