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Volumn 48, Issue 20, 1993, Pages 15301-15310

Linear-muffin-tin-orbital calculation of TaC(001) surface relaxation

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EID: 33645715849     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.48.15301     Document Type: Article
Times cited : (42)

References (34)
  • 27
    • 84927336901 scopus 로고    scopus 로고
    • Direct calculation of the energy gradients from the electric field is not straightforward, due both to the relative difficulty of accurately calculating fields, and to the fact that core polarization is not included in the charge-density calculation.
  • 28
    • 84927336900 scopus 로고    scopus 로고
    • In some respects, this may misrepresent what one would want to characterize as ``charge transfer,'' since there is much charge redistribution in the bulk resulting simply from evacuation of atomic Ta 6 s states, and occupation of the more localized Ta 5d states. If one starts with Ta ``atoms'' having an entirely 5d valence shell, the ``atomic'' and ``charge-transfer'' components of the cube monopole moments are +- 1.14 e and +- 0.80 e, values which are more consistent with population analyses of ionicity in TaC. (See Ref. 10 and Fig. 4.) In this case, the conclusions regarding the origins of the surface fields are qualitatively the same, with a somewhat larger relative contribution due to ``ionicity.''


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.