![]() There have been many materials considered so far as a source of spin injection, including ferromagnetic metals, dilute magnetic semiconductors, and Heusler alloys. In general, in such devices, a non-magnetic organic semiconductor is sandwiched between two ferromagnetic (FM) electrodes. Beyond applications that are well established already such as displays based on organic light-emitting diodes or much investigated such as organic solar cells, organic spintronics appears as a new avenue in which spin functionality is built into hybrid organic devices. One of the most intriguing emerging areas in the field of organic electronics pertains to the development of organic spintronics. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We present the results of density functional theory (DFT) calculations on magnetite, Fe 3O 4, which has been recently considered as electrode in the emerging field of organic spintronics. ![]()
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