Substrate strain and doping effects on the crystal structure of SrNbxTi1−xO3

Luis C. O. Dacal (), Andres Cantarero and Valerio Olevano
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Luis C. O. Dacal: Instituto de Estudos Avançados, IEAv-CTA
Andres Cantarero: Molecular Science Institute, Universitat de València
Valerio Olevano: Université Grenoble Alpes

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 8, 1-6

Abstract: Abstract Strontium titanate, SrTiO3 (STO), is an interesting material for both fundamental studies and technological applications. Modifications of the atomic and crystal structure by doping, e.g. replacing titanium with niobium atoms, and by strain, i.e. by growing STO on a different substrate such as lanthanum aluminate, LaAlO3 (LAO), have been proposed to tune the STO electronic, optical and transport properties for applications. Here we report the results of ab initio density-functional theory (DFT) simulations of both strain and Nb-doping effects, independently and joint, on the STO crystal structure. We found that the DFT energy differences among the three commonly observed STO crystal structures, Pm3̅m, P4∕mmm, and I4∕mcm, are very small,

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-100120-4

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