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Self-consistent electronic structure of impurities using the recursion method
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  • Self-consistent electronic structure of impurities using the recursion method
  • Self-consistent electronic structure of impurities using the recursion method
저자명
Park. Jin-Ho,Cho. Hwa-Suck,Lee. Gun-Woo
간행물명
The Journal of Korean vacuum science & technology
권/호정보
1998년|2권 1호|pp.13-19 (7 pages)
발행정보
한국진공학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

We have calculated the electronic structure of impurity atoms in metal host by using the tight binding model in the recursion method. For a self-consistent calculation, we assumed that the effect of impurity introduction was localized only at the impurity site and its neighbours. We calculated the Madelung term by limiting the contribution to Vm of the charge perturbations to the first shell around the impurity with Evjen technique. The calculated local density of states and charge transfer values have been compared with the experimental values for a single impurity in metal host. We fund that d-reso-nance state came from the repulsive interaction between impurity d-state and host band, and the position of d-resonance state depended on the difference of valence electrons between the host and the impurity. the results also showed that the charge transfer value between an impurity and host metal was comparable to the ionicity difference between them.