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

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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
    European Theoretical Spectroscopy Facility (ETSF) and CNRS, Institut Néel)

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,

Suggested Citation

  • Luis C. O. Dacal & Andres Cantarero & Valerio Olevano, 2019. "Substrate strain and doping effects on the crystal structure of SrNbxTi1−xO3," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(8), pages 1-6, August.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:8:d:10.1140_epjb_e2019-100120-4
    DOI: 10.1140/epjb/e2019-100120-4
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    Solid State and Materials;

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