Abstract
In transition metal oxide systems, there exists a serious discrepancy between the theoretical quasiparticle energies and the experimental photoemission energies. To improve the accuracy of electronic structure calculations for these systems, we use the all-electron mixed basis method, in which single-particle wave functions are accurately described by the linear combinations of plane waves and atomic orbitals. We adopt the full integration to evaluate the correlation part of the self-energy and compare the results with those obtained by plasmon pole models. We present the quasiparticle energies and band gap of titanium dioxide () and zinc oxide (ZnO) within the one-shot approximation. The results are in reasonable agreement with experimental data in the case of but underestimated by about 0.6–1.4 eV from experimental data in the case of ZnO, although our results are comparable to previous one-shot calculations. We also explain a new approach to perform integration very efficiently and accurately.
- Received 21 September 2015
- Revised 2 February 2016
DOI:https://doi.org/10.1103/PhysRevB.93.155116
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