Comment on ``Sodium Pyroxene NaTiSi2O6: Possible Haldane Spin-1 Chain System''
S. V. Streltsov, O. A. Popova, D. I. Khomskii
Abstract
Magnetic and electronic properties of NaTiSi2O6 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 NaTiSi2O6. Our LDA+U results confirm formation of singlet Ti-Ti dimers in low temperature phase of NaTiSi2O6 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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