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- W2018271025 abstract "Estimating the intrachain and interchain exchange constants in ${mathrm{BaCu}}_{2}{X}_{2}{mathrm{O}}_{7}phantom{rule{0.3em}{0ex}}(X=mathrm{Ge},mathrm{Si})$ by means of density-functional calculations within the local spin-density approximation (LSDA) we find the Ge compound to be a more ideal realization of a one-dimensional spin chain with Dzyaloshinskii-Moriya interaction than its Si counterpart. Both compounds have a comparable magnitude of interchain couplings in the range of $5--10phantom{rule{0.3em}{0ex}}mathrm{K}$, but the nearest neighbor intrachain exchange of the Ge compound is nearly twice as large as for the Si one. Using the $mathrm{LSDA}+U$ method we predict the detailed magnetization density distribution and especially remarkable magnetic moments at the oxygen sites." @default.
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- W2018271025 title "Exchange integrals and magnetization distribution inBaCu2X2O7(X=Ge,Si)" @default.
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- W2018271025 doi "https://doi.org/10.1103/physrevb.73.212409" @default.
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