Quantum Monte Carlo study of electron correlation in chromium-doped silicon cluster Cr@Si12

Kenta Kongo, Vijay Kumar, Yoshiyuki Kawazoe, Hiroshi Yasuhara

研究成果: Article査読

4 被引用数 (Scopus)

抄録

Electron correlation in chromium-doped silicon cluster (Cr@Si12) in its neutral, positively, and negatively charged states with different nuclear configurations is investigated by means of quantum Monte Carlo methods. It is found that the correlation energy per electron is independent of whether the state is charged or not and about -1 eV for each of these three states. The total binding energy of the neutral state per atom is 3.5 eV, which is divided into the Hartree-Fock contribution nearly equal to 1.2 eV and the correlation contribution as large as 2.3 eV. In the Hartree-Fock approximation, the ionization energy is 6.9 eV and the electron affinity is 2.7 eV. Correlation increases the ionization energy by 1.7eV and the electron affinity by 1.4eV.

本文言語English
ページ(範囲)2617-2619
ページ数3
ジャーナルMaterials Transactions
47
11
DOI
出版ステータスPublished - 2006 11月

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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