We used first-principles calculations to investigate
the electrical
and optical properties of CsGeX
3
(X = Cl, Br, and I) compounds.
These materials present rich and unique physical and chemical phenomena,
such as the optimal geometric structure, the electronic band structure,
the charge density distribution, and the special van Hove singularities
in the electronic density of states. The optical properties cover
a slight red shift of the optical gap, corresponding to weak electron–hole
interactions, strong absorption coefficients, and weak reflectance
spectra. The presented theoretical framework will provide a full understanding
of the various phenomena and promising applications for solar cells
and other electro-optic materials.
Li2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.
The three-dimensional ternary LiFeO 2 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 photocatalysis applications.
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