New studies explain insulator-to-metal
transition of vanadium dioxide
April 11 2015
Changes in the crystal structure and electronic properties of vanadium dioxide
occur during its insulator-to-metal phase transition (V blue; O red). Above 67°C
(right), large-amplitude, nonlinear lattice vibrations (phonons) lead to a
tetragonal crystal structure with mobile electrons (yellow) indicating that the
vanadium dioxide is a metal. At lower temperatures (left), the electrons are
localized in the atomic bonds in the distorted monoclinic crystal structure
indicating that the vanadium dioxide is an insulator. Credit: Oak Ridge National
Laboratory
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When heated to just above room temperature, the electrical conductivity
of vanadium dioxide (VO2) abruptly increases by a factor of 10,000.
Experiments coupled with high-performance computation reveal how
the unusually large lattice vibrations, which are the oscillations of atoms
about their equilibrium positions, stabilize this highly conductive
metallic phase.
Achievement of a quantitative description of phase competition and
functionality in metal oxides could pay great dividends in the quest to
predictively design materials with unique properties.
Vanadium dioxide (VO2), a "functional material" that could be used in
applications such as smart windows and ultrafast field effect transistors,
exhibits an insulator to metal transition upon heating to just above room
temperature. At the transition temperature, its electrical conductivity
abruptly increases by a factor of 10,000 and the atomic lattice rearranges
from a monoclinic to a tetragonal structure (see figure).
A fundamental description of the physical and electronic properties
during the transition in VO2 has remained controversial for over 50
years. Researchers at Oak Ridge National Laboratory employed
advanced neutron and X-ray scattering experiments at DOE user
facilities, coupled with large-scale first-principles calculations with super
computers, to determine the detailed mechanism for the transition.
Their studies, published in Nature, revealed that the thermodynamic
force driving the insulator-to-metal transition is dominated by the lattice
vibrations (phonons) rather than electronic contributions. In addition, a
direct, quantitative determination of the phonon dispersions was
achieved, as well as a description of how changing occupancies in the
atomic orbitals participate in the phase transition. The low-energy
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phonons were found to change the bonds between atoms (i.e., electron
orbitals), allowing some electrons to travel freely at higher temperatures
leading to a metallic state.
This research demonstrates that anharmonic lattice dynamics play a
critical role in controlling phase competition in metal oxides, and
provides the complete physical model vital for the predictive design of
new materials with unique properties.
More information: J.D. Budai, J. Hong, M.E. Manley, E.D. Specht,
C.W. Li, J.Z. Tischler, D.L. Abernathy, A.H. Said, B.M. Leu, L.A.
Boatner, R.J. McQueeney, and O. Delaire, "Metallization of vanadium
dioxide driven by large phonon entropy." Nature 515, 535-539 (2014).
[DOI: 10.1038/nature13865]
Provided by Oak Ridge National Laboratory
Citation: New studies explain insulator-to-metal transition of vanadium dioxide (2015, April 11)
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