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研究生:王宏斌
研究生(外文):Hung-Pin Wang
論文名稱:[Pt(2.8nm)/Co(tnm)]4/NiO(42nm)/SiO2奈米多層膜系統的第一原理分析
論文名稱(外文):First-Principles Analysis of Co/Pt multilayers
指導教授:歐陽浩
學位類別:碩士
校院名稱:國立中興大學
系所名稱:材料科學與工程學系
學門:工程學門
學類:綜合工程學類
論文種類:學術論文
畢業學年度:96
語文別:中文
論文頁數:105
中文關鍵詞:多層膜穿透式電子顯微鏡廣義梯度近似法
外文關鍵詞:multilayerTEMGGA
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我們發現在[Pt(2.8nm)/Co(t nm)]4 /NiO(42nm)) /SiO2 的多層膜系統中鐵磁性的磁易軸,隨Co 厚度減少而由平行界面變成垂直界面。在Co/Pt 多層膜系統中,垂直異相性並非起因於多層膜結構,而是合金相之CoPtL10 結構與disorder 結構,我們發現在沉積NiO 的同時以不同能量去轟擊,形成不同之NiO 接合Co 結構會造成Co/Pt 合金相。當Co 厚度為1.2nm 時的多層膜構造,利用穿透式電子顯微鏡分析,發現Co 的(0001)面與Pt 的(111)面相連接,並有垂直磁異向性的趨勢。我們進一步利用Multislice method 、HRTEM ( high resolution transmission electron microscope)影像、繞射平面之間的夾角,三者作交叉分析,進而找出原子的排列情形與界面接合形式。再進一步鍵入實際的結構到從頭起算法模擬程式(Vienna ab-initio Simulation Package; VASP ),並利用根據廣
義梯度近似(generalized gradient approximation; GGA)來研究不同位置的Co 與Pt 之電子結構、磁性質與總能等。
We find the easy axis of Co/Pt multilayer perpendicular to the plane when the thickness of Co layer is 1.2nm.We found perpendicular anisotropy was due to CoPt L10 phase and CoPt disorder phase in Co/Pt multilayer system. By detailed simulation of a structure mapped onto high resolution transmission electron microscope (HRTEM) image patterns, both the results from experiments and simulations are compared than the atomic positions were identified. The detailed atomic arrangements of materials specimen can be fed into the first-principles calculations. We study the atomic structure, electrical property and magnetic property of interface in Co/Pt multilayers according to the local density functional approximation (LDA)、density functional theory (DFT) and generalized gradient approximation (GGA) following the Vienna Ab-initio Simulation Package (VASP) code.
一、序論..................................................1
1.1 引言..................................................1
1.2 第一原理分析概述與理論計算的優點與應用................1
1.3 研究動機..............................................6
參考文獻.................................................11
二、理論背景與文獻回顧...................................13
2.1 VASP (Vienna Ab-initio Simulation Package)原理.......13
2.2 密度泛函理論(DFT)....................................19
2.3 Kohn-Sham 理論與局部密度近似(LDA)....................21
2.4 廣義梯度近似(GGA)....................................23
2.5 自洽方法Self-Consistent scheme.......................24
2.6 磁性材料簡介與磁異向性...............................27
2.7 Co/Pt 多層膜與RKKY 理論..............................28
2.8 Multislice method 基本理論...........................31
2.9 穿透式電子顯微鏡(TEM)基本原理......................32
參考文獻3................................................34
三、模擬計算與實驗步驟...................................37
3.1 Co/Pt 層膜製備、試片前處理與HRTEM 影像...............37
3.2 MULTISLICE 軟體設定..................................39
3.3 VASP 軟體設定........................................39
四、結果與討論...........................................43
4.1 HRTEM 影像分析與VSM 結果.............................43
4.1.1 VEH=140V、Co 的厚度(2.1nm)與VSM結果................44
4.1.2 VEH=140V、Co 的厚度(1.2 nm)時與VSM 結果............45
4.1.3 VEH=100V、Co 的厚度(1.2 nm)時與VSM 結果............47
4.2 100V-Co/Pt-C 的多層膜之界面接合結構比對..............49
4.2.1 100V-Co/Pt-C 界面接合結構比對結果..................50
4.3 六種結構其界面能分佈.................................52
4.4 100V-Co/Pt-C 之C1-type 結構之輸入....................54
4.4.1 100V-Co/Pt-C1-type 之態密度........................54
4.4.2 100V-Co/Pt-C1-type 之磁化強度......................57
4.4.3 100V-Co/Pt-C1-type 之Pt 磁易軸方向.................60
4.4.4 100V-Co/Pt-C1-type 之Co 磁易軸方向.................65
4.5 Co/Pd 多層膜性質之預測...............................70
4.5.1 Co/Pd 多層膜之態密度預測...........................70
4.5.2 Co/Pd 多層膜之磁化強度預測.........................70
4.6 CoPt-L10 結構分析....................................74
4.7 CoPt-disorder 結構分析...............................75
4.8 Co/Pt-100V-C1-20atoms 之界面能量計算.................78
4.9 140V-CoPt-C 之NiO 接合Co 界面分析....................78
4.10 100V-CoPt-C 之NiO 接合Co 界面分析...................82
參考文獻.................................................83
五、結論.................................................84
附錄A....................................................86
附錄B....................................................96
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