Spin-dependent Optical Excitations in LiFeO2

Vo Khuong Dien, Nguyen Thi Han, Wu Pei Su, Ming Fa Lin

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


The three-dimensional ternary LiFeO2 compound presents various unusual properties. The main features are thoroughly explored by using many-body perturbation theory. The concise physical/chemical picture, the critical spin polarizations, and orbital hybridizations in the Li-O and Fe-O bonds are clearly examined through geometric optimization, quasi-particle energy spectra, spin-polarized density of states, spatial charge densities, spin-density distributions, and strong optical responses. The unusual optical transitions cover various frequency-dependent absorption structures, and the most prominent plasmon modes are identified from the dielectric functions, energy loss functions, reflectance spectra, and absorption coefficients. Optical excitations are anisotropic and strongly affected by excitonic effects. The close combinations of electronic, magnetic, and optical properties allow us to identify the significant spin polarizations and orbital hybridizations for each available excitation channel. The lithium ferrite compound can be used for spintronic and photo-catalysis applications.

Original languageEnglish
Pages (from-to)25664-25671
Number of pages8
JournalACS Omega
Issue number39
Publication statusPublished - 2021 Oct 5

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)


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