TY - JOUR
T1 - Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides
AU - Anua, N. Najwa
AU - Ahmed, Rashid
AU - Shaari, Amiruddin
AU - Saeed, Mohammad Alam
AU - Ul Haq, Bakhtiar
AU - Goumri-Said, Souraya
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Authors would like to thank the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) for financial support for this research work through grant nos R.J130000.7726.4D034; Q.J130000.2526.02H89; R.J130000.7826.4F113. Moreover, SGS wish to thank the research computing service (KAUST-IT) for access to CASTEP code.
PY - 2013/8/20
Y1 - 2013/8/20
N2 - Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.
AB - Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.
UR - http://hdl.handle.net/10754/562912
UR - https://iopscience.iop.org/article/10.1088/0268-1242/28/10/105015
UR - http://www.scopus.com/inward/record.url?scp=84884599440&partnerID=8YFLogxK
U2 - 10.1088/0268-1242/28/10/105015
DO - 10.1088/0268-1242/28/10/105015
M3 - Article
SN - 0268-1242
VL - 28
SP - 105015
JO - Semiconductor Science and Technology
JF - Semiconductor Science and Technology
IS - 10
ER -