Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Structural Study of Tetragonal-Ni1-xPdxSi/Si (001) Using Density Functional Theory (DFT)

Density Functional Theory (DFT)를 이용한 Tetragonal-Ni1-xPdxSi/Si (001)의 구조 연구

  • Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education) ;
  • Seo, Hwa-Il (School of Information Technology, Korea University of Technology and Education) ;
  • Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
  • 김대희 (한국기술교육대학교 신소재공학과) ;
  • 서화일 (한국기술교육대학교 정보기술공학부) ;
  • 김영철 (한국기술교육대학교 신소재공학과)
  • Published : 2008.09.27
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Abstract

Tetragonal-$Ni_{1-x}Pd_x$Si/Si (001) structure was studied by using density functional theory (DFT). An epitaxial interface between $2{\times}2{\times}4$ (001) tetragonal-NiSi supercell and $1{\times}1{\times}2$ (001) Si supercell was first constructed by adjusting the lattice parameters of B2-NiSi structure to match those of the Si structure. We chose Ni atoms as a terminating layer of the B2-NiSi; the equilibrium gap between the tetragonal-NiSi and Si was calculated to be 1.1 ${\AA}$. The Ni atoms in the structure moved away from the original positions along the z-direction in a systematic way during the energy minimization. Two different Ni sites were identified at the interface and the bulk, respectively. The two Ni sites at the interface have 6 and 7 coordination numbers. The Ni sites with coordination number 6 at the interface were located farther away from the interface, and were more favorable for Pd substitution.

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