Correlated interface electron gas in infinite-layer nickelate versus cuprate films on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>
نویسندگان
چکیده
Based on first-principles calculations including a Coulomb repulsion term, we identify trends in the electronic reconstruction of $A$NiO$_2$/SrTiO$_3$(001) ($A=$ Pr, La) and $A$CuO$_2$/SrTiO$_3$(001) Ca, Sr). Common to all cases is emergence quasi-two-dimensional electron gas (q2DEG) SrTiO$_3$(001), albeit higher polarity mismatch at interface nickelates vs. cuprates nonpolar SrTiO$_3(001)$ substrate (${3+}/0$ ${2+}/0$) results an enhanced q2DEG carrier density. The simulations reveal significant dependence interfacial Ti $3d_{xy}$ band bending rare-earth ion nickelate films, being $20$-$30\%$ larger for PrNiO$_2$ NdNiO$_2$ than LaNiO$_2$. Contrary expectations from formal mismatch, electrostatic doping films twice as strong nickelates. We demonstrate that depletion self-doping $5d$ states enhances similarity cuprate Fermi surfaces film geometry, reflecting single hole Ni Cu $3d_{x^2-y^2}$ orbitals. Finally, show grown polar NdGaO$_3(001)$ feature simultaneous suppression formation well Nd~$5d$ self-doping.
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ژورنال
عنوان ژورنال: Physical review research
سال: 2021
ISSN: ['2643-1564']
DOI: https://doi.org/10.1103/physrevresearch.3.013261