Orbital ordering and spin-singlet formation in a pyroxene compound NaTiSi2O6

T. Shirakawa, Y. Ohta, T. Mizokawa

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We analyse the ground state of the one-dimensional Ti-O network of NaTiSi2O6. First, we make the Hartree-Fock calculation of the original d-p model and obtain the ground-state phase diagram. We find that the orbital ferro and spin antiferro state is realized when the effect of lattice distortion is taken into account. We derive the effective spin-pseudospin Hamiltonian by the perturbation theory up to the fourth order of hoppings and its ground state is calculated by the density matrix renormalization (DMRG) method. We find that without the effect of distortion the orbital ordering occurs and the system is in the state of spin singlet, which indicates that the spin fluctuation plays an essential role in this phase transition.

Original languageEnglish
Pages (from-to)1056-1057
Number of pages2
JournalPhysica B: Condensed Matter
Volume378-380
Issue numberSPEC. ISS.
DOIs
Publication statusPublished - 2006 May 1
Externally publishedYes

Keywords

  • DMRG
  • Hartree-Fock calculation
  • NaTiSiO
  • Orbital ordering
  • Perturbation theory
  • Pyroxene
  • Spin singlet

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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