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Title: Real-Space Representation of the Quasiparticle Self-Consistent GW Self-Energy and its Application to Defect Calculations

Journal Article · · Physical Review B
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The quasiparticle self-consistent (QS) GW (G for Green's function, W for screened Coulomb interaction) approach incorporates the corrections of the quasiparticle energies from their Kohn-Sham density functional theory (DFT) eigenvalues by means of an energy-independent and Hermitian self-energy matrix usually given in the basis set of the DFT eigenstates. By expanding these into an atom-centered basis set (specifically here the linearized muffin-tin orbitals) a real space representation of the self-energy corrections becomes possible. We show that this representation is relatively short-ranged. This offers opportunities to construct the self-energy of a complex system from parts of the system by a cut-and-paste method. Specifically for a point defect, represented in a large supercell, the self-energy can be constructed from those of the host and a smaller defect-containing cell. The self-energy of the periodic host can be constructed simply from a GW calculation for the primitive cell. We show for the case of the AsGa in GaAs that the defect part can already be well represented by a minimal eight-atom cell and allows us to construct the self-energy for a 64-atom cell in good agreement with direct QSGW calculations for the large cell. Using this approach to an even larger 216-atom cell shows the defect band approaches an isolated defect level. The calculations also allow us to identify a second defect band which appears as a resonance near the conduction band minimum. The results on the extracted defect levels agree well with Green's function calculations for an isolated defect and with experimental data.

Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
AC36-08GO28308
OSTI ID:
1878564
Report Number(s):
NREL/JA-5F00-82164; MainId:82937; UUID:1d8dca92-d355-4a58-8460-c5851601047d; MainAdminID:64938
Journal Information:
Physical Review B, Vol. 105, Issue 20
Country of Publication:
United States
Language:
English

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CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
density functional theory
DFT
GW
Kohn-Sham
QSGW
quasiparticle
self-consistent
self-energy