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Volumn 81, Issue 15, 2010, Pages

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

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EID: 77955379972     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.153203     Document Type: Article
Times cited : (364)

References (31)
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    • Note that the electron affinity is the ionization energy of the negative charge state, and in the perfect, infinite system, the addition/removal of an electron does not change the KS level of the CBM/VBM. Adiabatic transition levels can also be calculated by adding the relaxation energy of the nuclei to the vertical transition level, as in Refs..
    • Note that the electron affinity is the ionization energy of the negative charge state, and in the perfect, infinite system, the addition/removal of an electron does not change the KS level of the CBM/VBM. Adiabatic transition levels can also be calculated by adding the relaxation energy of the nuclei to the vertical transition level, as in Refs..
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    • We note, that strongly ionic semiconductors, such as ZnO, require the tuning of the mixing parameter of HSE06 [J. L. Lyons, A. Janotti, and C. G. Van de Walle, 10.1063/1.3274043Our tests on the NO defect showed that the gKT is also fulfilled with the optimal mixing parameter.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.