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Register a new userTuning of CeO$_2$ buffer layers for coated superconductors through doping
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Added by
Danny E. P. Vanpoucke Dr.
Publication date
2013
fields
Physics
and research's language is
English
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The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the differences in thermal expansion or differences in lattice parameters between the CeO$_2$ buffer layer and the substrate. In this article, we study, by means of textit{ab initio} density functional theory calculations, the influence of group IV doping elements on the lattice parameter and bulk modulus of CeO$_2$. Vegards law behavior is found for the lattice parameter in systems without oxygen vacancies, and the Shannon crystal radii for the doping elements are retrieved from the lattice expansions. We show that the lattice parameter of the doped CeO$_2$ can be matched to that of the La$_2$Zr$_2$O$_7$ coated NiW substrate substrate for dopant concentrations of about $5%$, and that bulk modulus matching is either not possible or would require extreme doping concentrations.
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Two-dimensional electron gas (2DEG) confined in quantum wells at insulating oxide interfaces have attracted much attention as their electronic properties display a rich physics with various electronics orders such as superconductivity and magnetism. A particularly exciting features of these hetero-structures lies in the possibility to control their electronic properties by electrostatic gating, opening up new opportunities for the development of oxide based electronics. However, unexplained gating hysteresis and time relaxation of the 2DEG resistivity have been reported in some bias range, raising the question of the precise role of the gate voltage. Here we show that in LaTiO3/SrTiO3 and LaAlO3/SrTiO3 heterostructures, above a filling threshold, electrons irreversibly escape out of the well. This mechanism, which is directly responsible for the hysteresis and time relaxation, can be entirely described by a simple analytical model derived in this letter. Our results highlight the crucial role of the gate voltage both on the shape and the filling of the quantum well. They also demonstrate that it is possible to achieve a low-carrier density regime in a semiconductor limit, whereas the high-carrier density regime is intrinsically limited.
The modification of the properties of CeO$_2$ through aliovalent doping are investigated within the emph{ab-initio} density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion coefficients of fluorite type Ce$_{1-x}$M$_{x}$O$_{2-y}$ (with M$ = $ Mg, V, Co, Cu, Zn, Nb, Ba, La, Sm, Gd, Yb, and Bi)are presented for dopant concentrations in the range $0.00 leq x leq 0.25$. The stability of the dopants is compared and discussed, and the influence of oxygen vacancies is investigated. It is shown that oxygen vacancies tend to increase the lattice parameter, and strongly decrease the bulk modulus. Defect formation energies are correlated with calculated crystal radii and covalent radii of the dopants, but are shown to present no simple trend. The previously observed inverse relation between the thermal expansion coefficient and the bulk modulus is shown to persist independent of the inclusion of charge compensating vacancies.
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