Role of temperature-dependent O-p_Fe-d hybridization parameter in the metal-insulator transition of Fe3O4: a theoretical study

International Symposium on Current Progress in Functional Materials

Fauzi, A.D.^1 ; Majidi, M.A.^1 ; Rusydi, A.^2,3

Department of Physics, Faculty of Mathematics, Natural Sciences Universitas Indonesia, Kampus UI Depok, Depok

16424, Indonesia^1

NUSNNI-NanoCore, Department of Physics, Faculty of Science, National University of Singapore, Singapore

117576, Singapore^2

Singapore Synchrotron Light Source, National University of Singapore, Singapore

117603, Singapore^3

关键词: Calculation results;    Choice of parameters;    Resistivity profile;    Spin-polarized electrons;    Strong correlation;    Temperature decrease;    Temperature dependence;    Temperature dependent;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/188/1/012014/pdf
DOI  :  10.1088/1757-899X/188/1/012014

来源: IOP

【 摘 要 】

We propose a simple tight-binding based model for Fe3O4that captures the preference of ferrimagnetic over ferromagnetic spin configuration of the system. Our model is consistent with previous theoretical and experimental studies suggesting that the system is half metallic, in which spin polarized electrons hop only among the Fe B sites. To address the metal-insulator transition (MIT) we propose that the strong correlation among electrons, which may also be influenced by the electron-phonon interactions, manifest as the temperature-dependence of the O-p-Fe-d hybridization parameter, particularly Fe-d belonging to one of the Fe B sites (denoted as ). By proposing that this parameter increases as the temperature decreases, our density-of-states calculation successfully captures a gap opening at the Fermi level, transforming the system from half metal to insulator. Within this model along with the corresponding choice of parameters and a certain profile of the temperature dependence of , we calculate the resistivity of the system as a function of temperature. Our calculation result reveals the drastic uprising trend of the resistivity profile as the temperature decreases, with the MIT transition temperature located around 100 K, which is in agreement with experimental data.