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Comment on ``Sodium Pyroxene NaTiSi$_2$O$_6$: Possible Haldane Spin-1 Chain System''

S. V. Streltsov·O. A. Popova·D. I. Khomskii
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Abstract

Magnetic and electronic properties of NaTiSi$_2$O$_6$ in low temperature phase were studied in the framework of the LDA+U approximation. We stress that neglecting correlation effects in LSDA calculations one obtains not only several times smaller value of the band gap, but also fails to describe magnetic properties of NaTiSi$_2$O$_6$. Our LDA+U results confirm formation of singlet Ti-Ti dimers in low temperature phase of NaTiSi$_2$O$_6$ driven by corresponding orbital ordering [J. Phys. Soc. Jpn. 71, 1423 (2002)], but strongly disagree with the LSDA results and interpretations of Phys. Rev. Lett. 93, 036401 (2004).

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S. V. Streltsov, O. A. Popova, D. I. Khomskii. 2006-07-03. Comment on ``Sodium Pyroxene NaTiSi$_2$O$_6$: Possible Haldane Spin-1 Chain System''. https://doi.org/10.1103/physrevlett.96.249701

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