期刊
PHYSICAL REVIEW B
卷 91, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.045102
关键词
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资金
- European Commission Marie Curie Actions
- European Research Council under the European Union's 7th Framework Program (ERC Grant) [320971]
- GENCI [544]
- European Research Council (ERC) [320971] Funding Source: European Research Council (ERC)
We present ab initio quasiparticle calculations for electronic excitations and the fundamental band gap of the strongly correlated transition-metal oxide CuO using the GW approximation of many-body perturbation theory. Problems related to the suitability of the method for strongly correlated materials and issues of self-consistency are addressed. We explain why quasiparticle self-consistent GW strongly overestimates the band gap of CuO. Apart from the band gap, electron addition and removal spectra in the quasiparticle approximation including lifetime and matrix-element effects are found to be in excellent agreement with the quasiparticle excitations in direct and inverse photoemission data.
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