Hydrogen Passivated Carbon Acceptors in GaAs and AlAs: no Evidence for Carbon Donors

1993 ◽  
Vol 325 ◽  
Author(s):  
B. R. Davidson ◽  
R. C. Newman ◽  
R. E. Pritchard ◽  
T. J. Bullough ◽  
T. B. Joyce ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Infrared Absorption ◽  
Density Functional ◽  
Local Density ◽  
Absorption Lines ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional

AbstractGaAs and AlAs layers grown by CBE and doped with either 12C or 13C have been passivated with hydrogen or deuterium. Infrared absorption lines due to hydrogen stretch modes, symmetric A1 modes and “carbon-like” E modes of H-CAs and D-CAs pairs have been assigned for both isotopes in both hosts. Comparisons have been made with new ab initio local density functional theory and simple harmonic models. Anticrossing behaviour is found for the two types of coupled E modes in the two hosts. The dynamics of the H-CAs centre are very similar in GaAs and AlAs.

Some applications of local density functional theory to the calculation of reaction energetics

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

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

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

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
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Exchange Potential ◽  
Functional Theory ◽  
Type Semiconductor ◽  
Local Density Functional Theory ◽  
Local Density Functional

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.

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