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All-electron GW calculation based on the LAPW method: application to wurtzite ZnO

Manabu Usuda·Noriaki Hamada·Takao Kotani·Mark van Schilfgaarde
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Abstract

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the linearized muffin-tin-orbital (LMTO) method supply the input for generating the Green function G and the screened Coulomb interaction W. A mixed basis is used for the expansion of W, consisting of plane waves in the interstitial region and augmented-wavefunction products in the augmentation-sphere regions. The frequency-dependence of the dielectric function is computed within the random-phase approximation (RPA), without a plasmon-pole approximation. The Zn 3d orbitals are treated as valence states within the LDA; both core and valence states are included in the self-energy calculation. The calculated bandgap is smaller than experiment by about 1eV, in contrast to previously reported GW results. Self-energy corrections are orbital-dependent, and push down the deep O 2s and Zn 3d levels by about 1eV relative to the LDA. The d level shifts closer to experiment but the size of shift is underestimated, suggesting that the RPA overscreens localized states.

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Manabu Usuda, Noriaki Hamada, Takao Kotani, Mark van Schilfgaarde. 2002-02-19. All-electron GW calculation based on the LAPW method: application to wurtzite ZnO. https://doi.org/10.1103/physrevb.66.125101

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