| 钛酸钡薄膜生长初期粒子形态及其反应机理的模拟研究 | |
| Simulation Study of the Particle States and Reaction Mechanism in the Early Growth of BaTiO3 Thin Films | |
| 摘要: 在激光分子束外延生长钛酸钡(BaTiO3，BTO)薄膜过程中，初期多粒子碰撞反应过程是薄膜形成的关键过程。本文采用密度泛函理论中的广义梯度近似(DFT/GGA)，在PW91/DNP水平上研究了Ba、Ti、O、O2、BaO、TiO2以及BTO分子在真空中的优先反应形成与演化过程，计算研究了它们碰撞反应及其中间体的形成机理，获得了相应中间体的几何结构、过渡态及反应活化能，并运用前线轨道理论分析了BTO分子形成机理。对比BTO、SrTiO | |
| 关键词: 钛酸钡 铁电薄膜 反应机理 活化能 原胞形成 | |
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| Abstract: Finding out the processes of the microcosmic reactions and particle states in the early growth of BaTiO3(BTO) thin films is very important for the preparation and control of good structure in the growth of BTO thin films. The precedence reaction processes of Ba, Ti, and O atoms, the formation of BaO and TiO2 molecules, and the microcosmic reaction mechanism underlying the formation of BTO have been investigated using a generalized gradient approximation of density functional theory (DFT) at the PW91/DNP level. The reaction intermediates, transition states (TS), and activation energy have been calculated. The mechanisms of formation of BTO molecules have been explored using the highest occupied and lowest unoccupied molecular orbital theory. The reasons of formation of perovskite-structured BTO thin films have been investigated comparing with the formation of STO thin films. It was found that BaO, TiO2, and BTO molecules are the primary particle states in the early growth of BTO thin films. As it acts as a combining center, the TiO2 molecule is preferentially formed. Subsequently, BaO molecules combine with this center and BTO molecule, which is stable and somewhat similar to the BTO unit cell, is constructed. Due to the mechanisms, BTO thin films have been formed. | |
| Keywords: barium titanate ferroelectric thin films reaction mechanism activation energy the formations of unit cell | |
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| 王婷霞,杨 春,黄 平,赵国平,李言荣.钛酸钡薄膜生长初期粒子形态及其反应机理的模拟研究[J].无机化学学报,2009,25(8):1414-1419. | |
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