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            <title xml:lang="en">SrTiO3(001) thin films on MgO(100) : a theoretical study.</title>
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            <idno type="halRefHtml">&lt;i&gt;Physical Review B: Condensed Matter and Materials Physics (1998-2015)&lt;/i&gt;, 2004, 69, pp.085411. &lt;a target="_blank" href="https://dx.doi.org/10.1103/PhysRevB.69.085411"&gt;&amp;#x27E8;10.1103/PhysRevB.69.085411&amp;#x27E9;&lt;/a&gt;</idno>
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              <p>The epitaxy of ultrathin SrTiO3 films on the stoichiometric MgO(001) surface is studied through first-principles calculations. The detailed atomic structure, the elastic properties, and the bonding characteristics of various interfaces are discussed and synthesized in a coherent picture. In particular, we show that (1) only the TiO2/MgO contact is thermodynamically stable and makes possible the growth of thicker strontium titanate layers on magnesia; (2) many characteristics of the thick SrTiO3(001)/MgO(001) epitaxial interface are recovered already when a SrTiO3 bilayer is adsorbed. The evolution of the valence band offset at the interface is also studied as a function of the nature and the thickness of the deposited films. For both epitaxial, TiO2 terminated, adsorbed bilayer and thick SrTiO3(001)/MgO(001) interface, the upper edges of the valence band are almost aligned.</p>
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