Dien Vo Khuong, Han Nguyen Thi, Su Wu-Pei, Lin Ming-Fa
Department of Physics, National Cheng Kung University, Tainan 701, Taiwan.
Department of Physics and Texas Center for Superconductivity, University of Houston, Houston, Texas 77204, United States.
ACS Omega. 2021 Sep 24;6(39):25664-25671. doi: 10.1021/acsomega.1c03698. eCollection 2021 Oct 5.
The three-dimensional ternary LiFeO 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.
三维三元LiFeO化合物呈现出各种不寻常的性质。利用多体微扰理论对其主要特征进行了深入研究。通过几何优化、准粒子能谱、自旋极化态密度、空间电荷密度、自旋密度分布和强光学响应，清晰地考察了Li-O和Fe-O键中简洁的物理/化学图像、临界自旋极化和轨道杂化。不寻常的光学跃迁涵盖了各种频率相关的吸收结构，并且从介电函数、能量损失函数、反射光谱和吸收系数中识别出了最显著的等离子体模式。光学激发是各向异性的，并且受到激子效应的强烈影响。电子、磁性和光学性质的紧密结合使我们能够确定每个可用激发通道的显著自旋极化和轨道杂化。锂铁氧体化合物可用于自旋电子学和光催化应用。
