Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

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Author: search.filters.author.Bulut, NejatSubject: search.filters.subject.Monte Carlo method

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  • Article
    Citation - WoS: 2
    Citation - Scopus: 2
    Electronic Structure and Correlations of Vitamin B12 Studied Within the Haldane-Anderson Impurity Model
    (Springer Verlag, 2016) Kandemir, Zafer; Mayda, Selma; Bulut, Nejat
    We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using theframework of the multi-orbital single-impurity Haldane-Anderson model of atransition-metal impurity in a semiconductor host. The parameters of the effectiveHaldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. Thequantum Monte Carlo (QMC) technique is then used to calculate the one-electron andmagnetic correlation functions of this effective model. We observe that new states forminside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction atthe impurity 3d orbitals. In particular, the lowest unoccupiedstates correspond to an impurity bound state, which consists of states from mainly the CNaxial ligand and the corrin ring as well as the Co eg-like orbitals. We alsoobserve that the Co (3d) orbitals can develop antiferromagneticcorrelations with the surrounding atoms depending on the filling of the impurity boundstates. In addition, we make comparisons of the HF+QMC data with the density functionaltheory calculations. We also discuss the photoabsorption spectrum of cyanocobalamine.
  • Article
    Citation - WoS: 32
    Citation - Scopus: 32
    Quantum Renormalization of the Spin Hall Effect
    (American Physical Society, 2010) Gu, Bo; Gan, Jing-Yu; Bulut, Nejat; Ziman, Timothy; Guo, Guang-Yu; Nagaosa, Naoto; Maekawa, Sadamichi
    By quantum Monte Carlo simulation of a realistic multiorbital Anderson impurity model, we study the spin-orbit interaction (SOI) of an Fe impurity in Au host metal. We show, for the first time, that the SOI is strongly renormalized by the quantum spin fluctuation. Based on this mechanism, we can explain why the gigantic spin Hall effect in Au with Fe impurities was observed in recent experiments, while it is not visible in the anomalous Hall effect. In addition, we show that the SOI is strongly renormalized by the Coulomb correlation U. Based on this picture, we can explain past discrepancies in the calculated orbital angular momenta for an Fe impurity in an Au host. © 2010 The American Physical Society.