Imperial College London
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ProfessorJohannesLischner

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 9949j.lischner

 
 
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Location

 

342Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Barker:2022:10.1103/physrevb.106.115127,
author = {Barker, BA and Deslippe, J and Lischner, J and Jain, M and Yazyev, OV and Strubbe, DA and Louie, SG},
doi = {10.1103/physrevb.106.115127},
journal = {Physical Review B},
pages = {1--17},
title = {Spinor GW/Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance},
url = {http://dx.doi.org/10.1103/physrevb.106.115127},
volume = {106},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. We have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi2Se3. The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi2Se3, we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and per
AU  - Barker,BA
AU  - Deslippe,J
AU  - Lischner,J
AU  - Jain,M
AU  - Yazyev,OV
AU  - Strubbe,DA
AU  - Louie,SG
DO  - 10.1103/physrevb.106.115127
EP  - 17
PY  - 2022///
SN  - 2469-9950
SP  - 1
TI  - Spinor GW/Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance
T2  - Physical Review B
UR  - http://dx.doi.org/10.1103/physrevb.106.115127
UR  - http://hdl.handle.net/10044/1/104763
VL  - 106
ER  -
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