posted on 2021-09-24, 07:13authored byVo Khuong Dien, Nguyen Thi Han, Wu-Pei Su, Ming-Fa Lin
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.