Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys

Time-dependent density functional theory calculations for the excitation spectra of III-V ternary... We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals basis and the cluster averaging method to compute the excitation spectra of III-V ternary alloys with arbitrary concentration x. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the 1/q2 singularity in the dynamical exchange-correlation kernel [fXC,00(q)] as q→0. We found that, by using wave functions obtained in local density approximation while using mGGA to compute self-energy correction to the band structures, we can get good overall agreement between theoretical results and experimental data for the excitation spectra. Thus, our paper provides some insight into the theoretical calculation of optical spectra of semiconductor alloys. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys

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Time-dependent density functional theory calculations for the excitation spectra of III-V ternary alloys

Abstract

We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals basis and the cluster averaging method to compute the excitation spectra of III-V ternary alloys with arbitrary concentration x. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the 1/q2 singularity in the dynamical exchange-correlation kernel [fXC,00(q)] as q→0. We found that, by using wave functions obtained in local density approximation while using mGGA to compute self-energy correction to the band structures, we can get good overall agreement between theoretical results and experimental data for the excitation spectra. Thus, our paper provides some insight into the theoretical calculation of optical spectra of semiconductor alloys.
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Publisher
The American Physical Society
Copyright
Copyright © ©2017 American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.96.085202
Publisher site
See Article on Publisher Site

Abstract

We adopted the time-dependent density functional theory (TDDFT) within the linear augmented Slater-type orbitals basis and the cluster averaging method to compute the excitation spectra of III-V ternary alloys with arbitrary concentration x. The TDDFT was carried out with the use of adiabatic meta-generalized gradient approximation (mGGA), which contains the 1/q2 singularity in the dynamical exchange-correlation kernel [fXC,00(q)] as q→0. We found that, by using wave functions obtained in local density approximation while using mGGA to compute self-energy correction to the band structures, we can get good overall agreement between theoretical results and experimental data for the excitation spectra. Thus, our paper provides some insight into the theoretical calculation of optical spectra of semiconductor alloys.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Aug 7, 2017

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