鈦酸鉛(PbTiO3)因其鈣鈦礦結構具良好鐵電性質和機械性質，基於鈦酸鉛材料的開發利用廣泛見於現代科技產品，兼且產品發展訴求朝向輕量化、微型化，鈦酸鉛材料的潛力不斷的被討論與發掘。且由於技術與資訊科技與日具進的發展，更多樣化的需求產生，例如4k規格的影像處理編譯、軟體程式設計、機器學習甚至是區塊鍊挖礦，對於記憶體產品有更高規格的需求與期待，因此基於鈣鈦礦結構開發的電域記憶體開始展露頭角，越來越多的團隊投入相關的研究，並屢有實驗成品提出，最近Sharma P. 團隊更基於電域記憶體的原理開發出了新形式的電域壁記憶體，確保了元件裝置的穩定性和壽命的同時還有著更高的資訊儲存密度。要達到更高的儲存密度意味著對於電域壁最小穩定尺寸我們要有本質上的認識，因此本研究期望透過第一原理計算對期加以進行考量。並且此類通過電域壁導電性質運作的記憶體，導電的性質與機制尚未完全明朗，對應於此的計算工作也同時於本研究中展開，研究中兼顧謹慎的模型接面考量以及分子動力學模擬以進一步確認模型的穩定性。
本研究成功以第一原理計算歸納出電域壁之最小穩定尺寸，並對於無空缺電域壁模型及氧空缺電域模型中的導電機制成功的進行各機制之模擬計算重現與總結。

In this study, the minimum stable size of the domain wall is successfully calculated by first principles, and the mechanisms of the conductivity in the vacancy-free domain wall model and the oxygen vacancy domain model are successfully reproduced and summarized by simulations.

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