The Properties of a Na-Doped Twist Boundary in SrTiO_3 from First Principles

机译：基于第一性原理的SrTiO_3中Na掺杂扭转边界的性质

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The segregation of Na_(Sr) impurities to a Σ = 5 [001] twist boundary in SrTiO_3 is studied using DFT-based plane-wave pseudopotential techniques. The formation energies of the impurities are calculated as a function of oxygen chemical potential and electron chemical potential. The results indicate a strong driving force for segregation to the boundary and that the Na impurities exhibit acceptor-like behaviour. The atomic displacements caused by the impurities are small both in the bulk and at the grain boundary. Based on the results a model is suggested in which Na_(Sr) segregation is driven by soft relaxation of the electronic structure.

机译：使用基于DFT的平面波伪势技术研究了Na_（Sr）杂质在SrTiO_3中向Σ= 5 [001]扭曲边界的偏析。根据氧化学势和电子化学势来计算杂质的形成能。结果表明，有很强的偏析到边界的驱动力，并且Na杂质表现出受体样的行为。由杂质引起的原子位移在整体和晶界处都很小。根据结果，提出了一个模型，其中Na_（Sr）偏析由电子结构的软弛豫驱动。

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来源
《Structure-Property Relationships of Oxide Surfaces and Interfaces II》|2002年|p.73-78|共6页
会议地点 Boston MA(US);Boston MA(US)
作者
Roope K. Astala; Paul D. Bristowe;
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Department of Materials Science and Metallurgy University of Cambridge Cambridge CB2 3QZ, United Kingdom;

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原文格式 PDF
正文语种 eng
中图分类化学;
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The Properties of a Na-Doped Twist Boundary in SrTiO_3 from First Principles

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