JFA (Jurnal Fisika dan Aplikasinya)
Vol 18, No 1 (2022)

The Role of On-site Coulumb Interaction on Electronic Structure of FeO

Ramli, Irwan (Universitas Cokroaminoto Palopo)
Arfa, Nirmala (Department of Physics, Faculty of Science, Universitas Cokroaminoto Palopo)
Manrulu, Rahma Hi (Department of Physics, Faculty of Science, Universitas Cokroaminoto Palopo)
Jusmi, Fitri (Department of Physics, Faculty of Science, Universitas Cokroaminoto Palopo)



Article Info

Publish Date
11 Jan 2022

Abstract

We report our density functional theory (DFT) calculation on FeO in order to describe its electronic properties. FeO exhibits an antiferromagnetic at the ground state with cubic structure and Neel temperature TN = 198 K. The DFT calculation is as powerful tool to describe electronic properties but known to be failed to describe the electronic properties of system with strong on-site Coulomb interaction such as FeO. Here, we introduce the Hubbard correction, U, in order to take into account the on-site Coulomb interaction of d-electron at Fe ion. Hybridization of 3d-electron of Fe and 2p-electron of O splits the energy level to become upper Hubbard band (UHB) and low Hubbard band (LHB). Based on the DFT+U calculation, the band structure of FeO shows an insulator feature with the band gap of 1.65 eV, and its density of state (DOS) implies that this gap arises from splitting 3d-electron of Fe.

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Journal Info

Abbrev

jfa

Publisher

Subject

Physics

Description

JFA (Jurnal Fisika dan Aplikasinya, Abbreviation: J.Fis. dan Apl.) hanya menerbitkan artikel penelitian asli serta mengulas artikel tentang topik seputar bidang fisika (fisika teori, material, optik, instrumentasi, geofisika) dan aplikasinya. Naskah yang dikirimkan ke JFA belum pernah diterbitkan ...