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The Crystalline Structure of Tensile Strained SrRuO3: A First-Principles Investigation
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-05-25 00:00:00 , DOI: 10.1021/acs.cgd.8b00113
Šaru̅nas Masys 1 , Valdas Jonauskas 1
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2018-05-25 00:00:00 , DOI: 10.1021/acs.cgd.8b00113
Šaru̅nas Masys 1 , Valdas Jonauskas 1
Affiliation
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Although strain engineering provides a unique opportunity to dramatically alter the properties of various oxides, precise determination of the crystalline structure of the strained thin films is not a straightforward experimental task. Fortunately, the situation can be improved by combining experimental efforts with theoretical modeling. In this work, we present a first-principles investigation of the crystalline structure of tensile strained SrRuO3 thin film grown in the (110) orientation on the DyScO3 substrate. Previous experimental findings suggest that investigated SrRuO3 thin film prefers Cmcm or I4/mmm space group symmetry; however, our systematic analysis based on energetic and geometric considerations reveals that P21/m symmetry with its tilt system a+b–c– is the most favorable one among 15 octahedral rotation patterns inherent for perovskites. The results of performed modeling indicate the need for low-temperature crystalline data in order to ensure a more accurate comparison between experiment and ab initio calculations.
中文翻译:
拉伸应变SrRuO 3的晶体结构:第一性原理研究
尽管应变工程为显着改变各种氧化物的性质提供了独特的机会,但是精确确定应变薄膜的晶体结构并不是一项简单的实验任务。幸运的是,可以通过将实验工作与理论建模相结合来改善这种情况。在这项工作中,我们提出了对在DyScO 3衬底上以(110)取向生长的拉伸应变SrRuO 3薄膜的晶体结构的第一性原理研究。先前的实验结果表明,研究过的SrRuO 3薄膜更喜欢Ccm2或I 4 / mmm空间群对称 然而,我们基于能量和几何考虑的系统分析表明,P 2 1 / m对称及其倾斜系统a + b – c –是钙钛矿固有的15个八面体旋转模式中最有利的一个。进行建模的结果表明需要低温结晶数据,以确保实验和从头算之间进行更准确的比较。
更新日期:2018-05-25
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
拉伸应变SrRuO 3的晶体结构:第一性原理研究
尽管应变工程为显着改变各种氧化物的性质提供了独特的机会,但是精确确定应变薄膜的晶体结构并不是一项简单的实验任务。幸运的是,可以通过将实验工作与理论建模相结合来改善这种情况。在这项工作中,我们提出了对在DyScO 3衬底上以(110)取向生长的拉伸应变SrRuO 3薄膜的晶体结构的第一性原理研究。先前的实验结果表明,研究过的SrRuO 3薄膜更喜欢Ccm2或I 4 / mmm空间群对称 然而,我们基于能量和几何考虑的系统分析表明,P 2 1 / m对称及其倾斜系统a + b – c –是钙钛矿固有的15个八面体旋转模式中最有利的一个。进行建模的结果表明需要低温结晶数据,以确保实验和从头算之间进行更准确的比较。