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• W1982193149 abstract "Embedded cluster calculations at the MP2 electron correlation level of pure and Zn- and Ni-doped ${mathrm{YBa}}_{2}{mathrm{Cu}}_{3}{mathrm{O}}_{7}(mathrm{Y}123)$ ceramics reveal great changes of the local charge distribution and crystal bonding in the vicinity of impurities. In the Zn-doped ceramics the obtained changes are stronger and more extended than in the Ni-doped ceramics. This can be one of explanations of the stronger depression of ${T}_{c}$ due to Zn. The calculated increase of positive charge for both impurities, comparing with substituted Cu, indicates that the impurity atoms lose more negative charge than Cu. As a result, all nearest ${mathrm{CuO}}_{2}$ units around impurity lose their holes: completely in the Zn case and partly in the Ni case. This leads to the breaking of the hole pairs in the vicinity of impurity and correlated with an increase of the coherence length in Zn- and Ni-doped Y123 crystals measured by Timomoto et al. [Phys. Rev. B 60, 114 (1999)]. Both Zn and Ni impurities, the latter to a less extent, act as effective pair breakers due to the elimination of holes on adjacent ${mathrm{CuO}}_{2}$ groups." @default.
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• W1982193149 date "2002-05-22" @default.
• W1982193149 modified "2023-10-18" @default.
• W1982193149 title "Effect of Zn and Ni substitution on the local electronic structure of the<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>YBa</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>O</mml:…" @default.
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• W1982193149 doi "https://doi.org/10.1103/physrevb.65.214509" @default.
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