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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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gan基sitro3薄膜的生长偏转模型和模拟研究
Keywords: 材料表面与界面,？偏转模型,？密度泛函理论,？sto/gan磁电薄膜
Abstract:
？构建了srtio3(sto)薄膜在gan基底(0001)表面沿不同方向偏转10o、20o、30o、40o和50o具有不同界面结构的生长模型,采用基于密度泛函理论的平面波超软赝势法对gan(0001)表面外延生长不同方向的sto进行了总能量模拟计算。结果表明,在晶格失配小的理想外延方向即[1--10]srtio3//[10--10]gan的能量最高,结构不稳定;而随着sto[1--10]沿gan[10--10]方向角度的偏转,能量迅速降低,偏转角度为30o时能量最低,即外延关系为[1--10]srtio3//[11--20]gan时最稳定,与实验结果一致。能量计算结果表明,sto/gan磁电薄膜有利于形成sto--ti--gan的界面结构。
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