本論文包含兩個研究系統，一個是鐵/銥(111)系統，另一個是銀/石墨烯 /鈷/銥(111)系統。在鐵/銥系統研究中，根據磁光柯爾效應儀量測的結果， 當鐵薄膜厚度為三個原子層時，系統呈現非鐵磁性的行為，當鐵薄膜厚度 大於三個原子層後，磁光柯爾效應儀才量測到磁滯現象，並且磁化強度會 隨著薄膜厚度增加而呈線性增加。搭配低能量電子繞射儀的實驗結果，鐵 薄膜厚度在三個原子層以內時，繞射亮點的圖形是1 × 1結構，代表此時鐵 薄膜為面心立方結構，而隨著鐵薄膜厚度大於三個原子層時，在原來繞射 亮點的附近出現衛星亮點，這樣的結構是 Kurdjumov-Sachs 組織，即體心 立方(110)與面心立方(111)重疊的結構。由於結構上有所變化，而這變化在 一般情況下會是一個連續變化，所以系統結構會有一定的伸張或收縮，故 利用應變能計算做為理論模型，發現當系統累積的應變能大於鐵的面心立 方結構之表面自由能時，鐵薄膜無法再繼續成長面心立方結構，此時結構 的成長會變回塊材應有的體心立方結構。 在銀/石墨烯/鈷/銥系統研究中，利用歐傑電子能譜儀量測各層的歐傑 訊號，繪製出不同結構對歐傑訊號圖，來判斷銀和石墨烯經由熱退火後會 移到鈷薄膜的上方。而由於電子在移動的時候會因為非彈性碰撞有所影響， 故利用歐傑電子能譜儀量測到的鈷歐傑訊號做模擬，發現鈷薄膜到七個原 子層都還是層狀結構，因為石墨烯與非磁性覆蓋層接觸會改變異向能，故 利用磁光柯爾效應儀量測系統磁性，發現鈷薄膜的垂直磁化層厚度增加， 並利用異向能計算公式發現介面異向能從沒有銀的 1.59 mJ/m2 提升為 3.12 mJ/m2。希望從異向能提升來推測整個系統是具備 Dzyaloshinskii−Moriya Interaction，故將利用計算出的異向能數值帶入出 Dzyaloshinskii−Moriya interaction 造成的局部反向場的方程式進行計算，在計算的過程中得到上 下 介 面 的 Dzyaloshinskii−Moriya 密度值 ， 建 構 出 不 同 厚 度 下 Dzyaloshinskii−Moriya Interaction 造成的局部反向場的數值變化。 期望能藉由各項數值計算來量化不同情況下的系統並搭配實驗結果來推演 至其它系統上，且提供預期系統會有何種物理現象的一個計算管道。在結構出 現應變的系統上，利用應變能計算將結構轉變的厚度計算出來，在磁性系 統中，利用異向能計算得出垂直磁化層數，並搭配 DMI 計算，將系統磁性 要考慮的因素納入，完善磁性薄膜的理論計算。

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