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Volumn 52, Issue 19, 1995, Pages 13975-13982

D-band excitations in II-VI semiconductors: A broken-symmetry approach to the core hole

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Indexed keywords


EID: 0000828872     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.52.13975     Document Type: Article
Times cited : (41)

References (67)
  • 1
    • 84927274127 scopus 로고    scopus 로고
    • M. Jain, II-VI Semiconductor Compounds (World Scientific, Singapore, 1993).
  • 2
    • 84927366799 scopus 로고
    • Proceedings of the Third International Conference on II-VI Compounds, Monterey, 1987, edited by R. P. Ruth, Y. Marfaing, J. B. Mullin, and J. Woods
    • (1988) J. Cryst. Growth , vol.86 , pp. 1
  • 29
    • 84927274125 scopus 로고    scopus 로고
    • The d-band energies in II-VI compounds are rather difficult to converge in terms of basis functions and charge self-consistency, since small changes in the wave-function's spatial form lead to significant changes in band energies. Thus, calculations on the same system using a fixed lattice constant (a= 5.409 Å in ZnS) and a fixed exchange-correlation potential lead to rather different d-band center energies. Furthermore, relativistic (or scalar-relativistic) corrections shift the d band to lower binding energies by 0.3–0.5 eV (see Table VII in Ref. 18). In ZnS, the mixed-basis method of Bernard and Zunger (Ref. 18) leads to Γ15d and Γ12d energies of -7.65 and -7.27 eV. The Gaussian basis set results of Schröer, Krüger, and Pollmann (Ref. 20) yield -5.84 and -5.27 eV, respectively, while the plane-wave basis calculation of Martins, Troullier, and Wei (Ref. 21) yield -6.63 and -6.16 eV. The converged, scalar relativistic LAPW results are -6.60 and -6.13 eV.
  • 30
    • 0000416871 scopus 로고
    • ZnO crystallizes in the wurtzite structure. Here, we calculate ZnO in a zinc-blende structure by assuming that the volume of the zinc-blende ZnO is equal to that of wurtzite ZnO. The lattice parameters for wurtzite ZnO are taken from
    • (1974) J. Cryst. Growth , vol.22 , pp. 117
    • Croxall, D.F.1    Ward, R.C.C.2    Wallace, C.A.3    Kell, R.C.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.