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系統識別號 U0026-0607202011145000
論文名稱(中文) 三元氧化物的多樣 特性: Li2SiO3
論文名稱(英文) Diversified properties in 3D ternary oxide compound: Li2SiO3
校院名稱 成功大學
系所名稱(中) 物理學系
系所名稱(英) Department of Physics
學年度 108
學期 2
出版年 109
研究生(中文) 阮氏欣
研究生(英文) Nguyen Thi Han
電子信箱 han.nguyen.dhsptn@gmail.com
學號 L26077017
學位類別 碩士
語文別 英文
論文頁數 55頁
口試委員 指導教授-林明發
口試委員-張書銓
口試委員-陳榮斌
中文關鍵字 None 
英文關鍵字 First-principles calculation  density-functional theory  solid-state electrolyte  lithium battery  Lithium metasilicate 
學科別分類
中文摘要 None
英文摘要 The ternary three-dimension Li2SiO3 compound, which could serve as the electrolyte material of Lithium ion-based batteries, displays the unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Their delicate analyses, being based on the reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in Li-O and Si-O bonds 2s-(2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz) - (2s, 2px, 2py, 2pz), respectively. This system shows a quite huge indirect- gap semiconductor of Eg = 5.077 eV. Therefore, there exist many strong covalent bonding, with the obvious anisotropy and non-uniformity. On the other hand, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.
Keywords: First-principles calculation, density-functional theory, solid-state electrolyte, lithium battery, Lithium metasilicate.
論文目次 Chapter 1. Introduction
1. Introduction to Lithium metasilicate………………………………………………...........................1
References .........................................................................................................................................11
Chapter 2. Electronic properties of Lithium silicate Li2SiO3
2.1 Introduction .................................................................................................................................14
2.2 Computational method ................................................................................................................18
2.3 Results and discussions…………………………………………………………………………19
2.3.1 Geometric structure of Li2SiO3 ……………………………………………………………....19
2.3.2 Electronic Properties of Li2SiO3 ..............................................................................................24
2.3.3 Comparisons, measurements and applications……………………………………………….35
2.4 Concluding remarks ....................................................................................................................36
2.5 Works in the future………………………………………………………………………….......38
References .........................................................................................................................................39
List of publications…………………………………………………………………………….47

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