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博碩士論文 etd-0709116-154847 詳細資訊
Title page for etd-0709116-154847
論文名稱
Title
在吸附過渡金屬之鉍化鎵蜂巢結構上預測量子異常霍爾效應
Prediction of Quantum Anomalous Hall Effect in TM-decorated GaBi honeycomb
系所名稱
Department
畢業學年期
Year, semester
語文別
Language
學位類別
Degree
頁數
Number of pages
50
研究生
Author
指導教授
Advisor
召集委員
Convenor
口試委員
Advisory Committee
口試日期
Date of Exam
2016-06-08
繳交日期
Date of Submission
2016-08-09
關鍵字
Keywords
量子異常霍爾效應、量子自旋霍爾效應、鉍化鎵、過渡金屬元素、第一原理、陳數
Quantum anomalous Hall effect, GaBi, Chern number, First-principles calculation, Transition metal elements, Quantum spin Hall effect
統計
Statistics
本論文已被瀏覽 5834 次,被下載 68
The thesis/dissertation has been browsed 5834 times, has been downloaded 68 times.
中文摘要
利用第一原理的計算,研究在吸附過渡金屬 (鈦、釩、鉻、錳、鐵、鈷、鎳和銅) 的鉍化鎵蜂巢結構下的量子異常霍爾效應及量子自旋霍爾效應。在原子結構上,依據吸附位置在系統表面或內部可分為物理及化學吸附二種型態。鐵、鈷和鎳的吸附有物理及化學吸附二種型態;而其餘元素皆只有化學吸附之結構。並進一步計算陳數 (C) 與邊界態作為確認各系統的拓撲性質的方法。在物理吸附的結構下,吸附鐵和鈷的系統皆可得陳數為1,且在鋸齒狀奈米帶的能帶結構中發現一條連接導帶和價帶的通道,使系統從絕緣態轉變為傳導態;而吸附鎳的系統則為一般絕緣體。此外,在吸附鐵原子的化學吸附結構中並且在應力作用後,得到陳數為3且在邊界態上發現相對應的三條能帶。最後,在其餘過渡金屬 (鈦、釩、鉻、錳和銅) 的化學吸附系統中,吸附鈦和鉻的系統為量子自旋霍爾絕緣體。本研究結果預測在分別吸附鐵和鈷的鉍化鎵蜂巢結構下,能夠產生量子異常霍爾效應,由於此材料良好的調控性及傳輸性質,有助於未來自旋元件的發展。
Abstract
We studied the quantum anomalous Hall effect and quantum spin Hall effect in honeycomb GaBi decorated with transition metals (Ti, V, Cr, Mn, Fe, Co, Ni and Cu) using first-principles electronic structure calculations. Two kinds of adsorption structures were considered:physisorption and chemisorption structure, according to the position of adsorbed atom which is either embedded in the honeycomb or above the honeycomb, respectively. Fe, Co and Ni decorations have the two types of adsorptions, while rest of the studied elements only have the chemisorption structure. We further calculated the Chern number and edge states to identify the topology of the materials. The Chern number of Fe- and Co-decorated system in physisorption structure is equal to 1 and with one channel connecting the conduction and valence band was found in the band structure of zigzag ribbon edge state. Moreover, we found Chern number equals to 3 corresponding to the three bands on the edge state for the chemisorption structure. Finally, we found the quantum spin Hall effect in Ti-, Cr- and Ni-decorated system among the rest of transition metal elements. Our results predicted the Fe- and Co-decorated GaBi honeycomb as a quantum anomalous Hall insulator, and could be used in potential spintronic device applications due to its tunability and its transport property.
目次 Table of Contents
論文審定書 i
致謝 ii
中文摘要 iii
英文摘要 iv

1. 緒論 1
2. 理論與計算方法 3
2.1貝里相位 3
2.2拓撲不變量 5
2.2.1陳數 5
2.2.2 Z_2不變量 6
2.3能帶反轉 7
2.4計算參數設定 8
3. 結果與討論 9
3.1吸附過渡金屬之鉍化鎵結構預測 9
3.2吸附鐵原子之鉍化鎵 11
3.2.1 吸附鐵原子之鉍化鎵結構 11
3.2.2 吸附鐵原子鉍化鎵之應變效應 15
3.2.3 吸附鐵原子之鉍化鎵邊界態能帶結構 18
3.3 吸附鈷原子之鉍化鎵 22
3.3.1 吸附鈷原子之鉍化鎵結構 22
3.3.2 吸附鈷原子鉍化鎵之應變效應 26
3.3.3 吸附鈷原子鉍化鎵之邊界態能帶結構 29
3.4吸附鎳原子之鉍化鎵 30
3.5其他過渡金屬元素吸附之鉍化鎵 33
4. 結論 37
參考文獻 38
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