鐵電材料由於其特殊的性質被學界所注意，而屬於鐵電材料的鈦酸鉛(PbTiO3)因其鈣鈦礦結構具有良好的鐵電性質與機械性質。目前社會中科技產品越來越追求更加輕薄短小的產品，鈦酸鉛材料因為其潛力被不斷的研究與討論。而目前因為科技的高速發展，需要更複雜的處理資訊，所以對於記憶體產品有越來越高的要求與期待，由此，以鈣鈦礦結構為主的鐵電材料開始在記憶體領域嶄露頭角，不管實驗還是模擬都有很多人去探討其性質與應用，在早期得研究中，鐵電材料以電容器類型的記憶體被研究與討論，在這個前提下，由於在尺寸減少時會有去極化場影響其極化穩定度，有觀察到會因此這樣產生不同極化方向的電域，也因此觀察到不同電域之間的壁壘，也就是電域壁，具有特殊的性質而被關注，近幾年內，有很多團隊鑒於電域壁特殊的性質提出了電域壁記憶體的構想，在減少尺寸的狀況下可以有更好的穩定度並且由於電域壁屬於奈米尺度所以可以有更多的資訊儲存密度。但在這個前提下，我們要對電域壁的最小穩定尺寸有更多認知，並且在元件的設計上，其表面與界面效應皆不可忽視，因此在本實驗室已經對鈦酸鉛的電域壁與表面有基礎的前提下，去探討其表面的細微性質，和接上電極後與電極的界面對鈦酸鉛材料的影響，並同時探討電域壁的性質與穩定度是否會由於接上電極後產生改變，在考量到接上電極後可能有電荷的轉移，所以選用了第一原理計算去研究其熱力學的穩定度與其鐵電性質的變化。
本研究成功以第一原理研究鈦酸鉛的表面和與電極間的界面對鐵電性質的影響，並以元件設計為主體對鈦酸鉛材料探討其電域壁在有電極時的穩定度與性質變化。

In this study, the surface properties of the PTO with parallel surfaces in the polarization direction are investigated, and the formation energy and domain wall properties of the 180-degree strong domain wall are explored. In terms of the effect of platinum electrodes on ferroelectric materials, the interface effects have been studied. The formation energy of the domain wall system in the presence of electrodes and its ferroelectric properties are further investigated, and the experimental observations are successfully verified for reasonableness.

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