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Essential properties of Li/Li$^+$ graphite intercalation compounds by Lin, Shih-Yang; Li, Wei-Bang; Tran, Ngoc Thanh Thuy; Hsu, Wen-Dung; Liu, Hsin-Yi; Fa-Lin, Ming is a scholarly article available to read on EtoBox.

What is Essential properties of Li/Li$^+$ graphite intercalation compounds about?

The essential properties of graphite-based 3D systems are thoroughly investigated by the first-principles method. Such materials cover a simple hexagonal graphite, a Bernal graphite, and the stage-1 to stage-4 Li/Li$^+$ graphite intercalation compounds. The delicate calculations and the detailed analyses are done for their optimal stacking configurations, bong lengths, interlayer distances, free electron $\&$ hole densities, Fermi levels, transferred charges in chemical bondings, atom- or ion-dominated energy bands, spatial charge distributions and the significant variations after intercalation, Li-/Li$^+$- $\&$ C-orbital-decomposed DOSs. The above-mentioned physical quantities are sufficient in determining the critical orbital hybridizations responsible for the unusual fundamental properties. How to dramatically alter the low-lying electronic structures by modulating the quest-atom/quest-ion concentration is one of focuses, e.g., the drastic changes on the Fermi level, band widths, and number of energy bands. The theoretical predictions on the stage-n-dependent band structures could be examined by the high-resolution angle-resolved photoemission spectroscopy (ARPES). Most importan

Author

Lin, Shih-Yang; Li, Wei-Bang; Tran, Ngoc Thanh Thuy; Hsu, Wen-Dung; Liu, Hsin-Yi; Fa-Lin, Ming

Published

2018

Language

EN