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

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

2005-12-09

arxiv.org/abs/cond-mat/0512195v2

Phys. Rev. Lett. 96, 249701 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

1 table. Submitted to Phys. Rev. Lett. as a Comment

Scientific paper

10.1103/PhysRevLett.96.249701

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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