Electronic Properties of V<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>near the Semiconductor-Metal Transition

Berglund, C. N.; Guggenheim, H. J.

doi:10.1103/physrev.185.1022

Cited by 538 publications

(421 citation statements)

References 39 publications

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“…For pure VO 2 , their experimental magnetic susceptibility is the same as that of Ref. [1], and the Curie-Weiss law does not seem to apply to it.…”

supporting

confidence: 53%

“…The likeliest interpretation of our results, in light of previous works [1,14,15], is that the observed paramagnetism of R-VO 2 arises from temperature-disordered local moments. However, an alternative interpretation is that R-VO 2 is a spin-compensated but strongly-correlated paramagnetic metal, in which the magnetic states found in DFT simply mimic the energetic effects of strong correlation [36].…”

Section: A Error Cancellation Of Semilocal Functionals In a Stronglymentioning

confidence: 58%

“…Some of the FN-DMC results find a very small energy difference between FM and AFM phases, suggesting that temperature could easily disorder the spins. It is a puzzle that the observed magnetic susceptibility of R-VO 2 [1,15] does not seem to display the expected Curie-Weiss law. Perhaps in R-VO 2 below 340 K there is a thermal transition to the spin-compensated paramagnetic state.…”

Section: Discussionmentioning

confidence: 99%

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Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

et al. 2014

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We employ semilocal density functionals (LSDA, PBE GGA, and meta-GGAs), LSDA+U, a nonlocal range-separated hybrid functional (HSE06), and the random phase approximation (RPA), to assess their performances for the groundstate magnetism and electronic structure of a strongly-correlated metal, rutile VO 2 . Using recent quantum Monte Carlo results as the benchmark, all tested semilocal and hybrid functionals as well as RPA (with PBE inputs) predict the correct magnetic ground states for R-VO 2 . The observed paramagnetism could arise from temperature-disordered local spin moments, or from the thermal destruction of these moments. All semilocal functionals also give the correct ground-state metallicity for R-VO 2 . However, in the ferromagnetic (FM) and anti-ferromagnetic (AFM) phases, LSDA+U and HSE06 incorrectly predict R-VO 2 to be a Mott-Hubbard insulator.

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“…For pure VO 2 , their experimental magnetic susceptibility is the same as that of Ref. [1], and the Curie-Weiss law does not seem to apply to it.…”

supporting

confidence: 53%

Section: A Error Cancellation Of Semilocal Functionals In a Stronglymentioning

confidence: 58%

Section: Discussionmentioning

confidence: 99%

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Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

et al. 2014

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“…If one photocarrier is generated per photon, such carriers would need a mobility of 0.1 cm 2 /(V s) to account for the resistance change. This is within the known range of electron mobility in the insulating phase for VO 2 of (0.1 to 1) cm 2 /(V s) [35]. This indicates that an increase in carrier concentration is the cause for the change in conductance.…”

Section: Discussionsupporting

confidence: 57%

X-ray-induced persistent photoconductivity in vanadium dioxide

et al. 2014

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The resistivity of vanadium dioxide (VO2) decreased by over one-order of magnitude upon localized illumination with x-rays at room temperature. Despite this reduction, the structure remained in the monoclinic phase and had no signature of the high-temperature tetragonal phase that is usually associated with the lower resistance. Once illumination ceased, relaxation to the insulating state took tens of hours near room temperature. However, a full recovery of the insulating state was achieved within minutes by thermal cycling. We show that this behavior is consistent with random local-potential fluctuations and random distribution of discrete recombination sites used to model residual photoconductivity.

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“…8). For monolayer MoS 2 this transition is predicted to occur at B10% bi-axial strain 19 49) have also shown a drop in resistivity before an electronic or structural phase transition in the material. These results have indicated that applying extremely high pressures onto such materials can even lead to a superconducting state.…”

Section: Discussionmentioning

confidence: 99%

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide

et al. 2014

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Molybdenum disulphide is a layered transition metal dichalcogenide that has recently raised considerable interest due to its unique semiconducting and opto-electronic properties. Although several theoretical studies have suggested an electronic phase transition in molybdenum disulphide, there has been a lack of experimental evidence. Here we report comprehensive studies on the pressure-dependent electronic, vibrational, optical and structural properties of multilayered molybdenum disulphide up to 35 GPa. Our experimental results reveal a structural lattice distortion followed by an electronic transition from a semiconducting to metallic state at B19 GPa, which is confirmed by ab initio calculations. The metallization arises from the overlap of the valance and conduction bands owing to sulphur-sulphur interactions as the interlayer spacing reduces. The electronic transition affords modulation of the opto-electronic gain in molybdenum disulphide. This pressuretuned behaviour can enable the development of novel devices with multiple phenomena involving the strong coupling of the mechanical, electrical and optical properties of layered nanomaterials.

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Electronic Properties of VO2near the Semiconductor-Metal Transition

Cited by 538 publications

References 39 publications

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

X-ray-induced persistent photoconductivity in vanadium dioxide

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide

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