Orbital-hybridization-created optical excitations in Li2GeO3

Vo Khuong Dien, Hai Duong Pham, Ngoc Thanh Thuy Tran, Nguyen Thi Han, Thi My Duyen Huynh, Thi Dieu Hien Nguyen, Ming Fa-Lin

Research output: Contribution to journalArticlepeer-review

Abstract

The three-dimensional ternary Li2GeO3 compound presents various unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital hybridizations in Li–O and Ge–O bonds, are clearly examined through the optimal geometric structure, the atom-dominated electronic energy spectrum, the spatial charge densities, the atom and orbital-decomposed van Hove singularities, and the strong optical responses. The unusual optical transitions cover the red-shift optical gap, various frequency-dependent absorption structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, reflectance spectra, and absorption coefficients. Optical excitations, depending on the directions of electric polarization, are strongly affected by excitonic effects. The close combinations of electronic and optical properties can identify a significant orbital hybridization for each available excitation channel. The developed theoretical framework will be very useful in fully understanding the diverse phenomena of other emergent materials.

Original languageEnglish
Article number4939
JournalScientific reports
Volume11
Issue number1
DOIs
Publication statusPublished - 2021 Dec

All Science Journal Classification (ASJC) codes

  • General

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