Origin of the structural phase transitions and the anomalous electrical and magnetic properties of the magnetic metal NaV6O11

Dong Kyun Seo, Myung Hwan Whangbo

Research output: Contribution to journalArticle

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Abstract

With decreasing temperature, the magnetic metal NaV6O11 undergoes two structural phase transitions (at 245 and 40 K) and exhibits anomalous electrical and magnetic properties. To probe the origin of these structural, electrical, and magnetic properties, the electronic structures of NaV6O11 were calculated for its crystal structures at room temperature, 200 K, and 30 K using the extended Hückel tight-binding band method. The 245 and 40 K structural phase transitions are not caused by a charge density wave instability, but by the lowering of the energy levels lying well below the Fermi level. In the magnetic metallic state of NaV6O11, obtained by the spin-polarization of the partially filled d-block bands, the electrical conductivity of NaV5O11 is predicted to be greater along the c-direction than in the ab plane, in agreement with experiment. Our study indicates that the unpaired electrons of NaV6O11 reside mainly in the V3O11 rather than in the V3O8 layers. The anomalies of the p-vs-T plot is explained by considering the effect of disordered magnetic moments on electrical conductivity.

Original languageEnglish
Pages (from-to)3951-3958
Number of pages8
JournalJournal of the American Chemical Society
Volume118
Issue number16
Publication statusPublished - Apr 24 1996

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Electric Conductivity
Phase Transition
Magnetic properties
Electric properties
Phase transitions
Metals
Charge density waves
Spin polarization
Temperature
Magnetic moments
Fermi level
Electron energy levels
Electronic structure
Structural properties
Crystal structure
Electrons
Experiments
Direction compound

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Origin of the structural phase transitions and the anomalous electrical and magnetic properties of the magnetic metal NaV6O11 . / Seo, Dong Kyun; Whangbo, Myung Hwan.

In: Journal of the American Chemical Society, Vol. 118, No. 16, 24.04.1996, p. 3951-3958.

Research output: Contribution to journalArticle

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