Thermoelectric Effects in Pure and V-Doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><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>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Single Crystals

Shin, Sungwon; Chandrashekhar, G. V.; Loehman, Ronald E.; Honig, J.M.

doi:10.1103/physrevb.8.1364

Cited by 62 publications

(25 citation statements)

References 21 publications

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“…Calculations using the dielectricdependent PBE0α PBE0 functional confirmed the magnetic configuration to be the AFM1, as reported in Table VIII. The corresponding computed band gap of 0.59 eV is larger than the experimental value of 0.11 eV obtained by combined conductivity and thermoelectric coefficient measurements [134], but still closer than our PBE0 result of 2.63 eV, and in agreement with screened exchange hybrid calculations [139] reporting a value of 0.57 eV. For TiO 2 , we considered the rutile phase in the present analysis, since experimental data are available for the reaction enthalpy of the transformation to Ti 2 O 3 .…”

Section: Magnetic Configurationcontrasting

confidence: 67%

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Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

et al. 2015

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We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO 2 , ZrO 2 , and WO 3 . We are particularly concerned with assessing the performance of hybrid functionals built with the fraction of Hartree-Fock exact exchange obtained from the computed electronic dielectric constant of the material. We provide comparison with more standard density-functional theory and GW methods. We finally analyze the chemical reduction of TiO 2 into Ti 2 O 3 , involving a change in oxide stoichiometry. We show that the dielectric-dependent hybrid functional is generally good at reproducing both ground-state (lattice constants, phase stability sequences, and reaction energies) and excited-state (photoemission gaps) properties within a single, fully ab initio framework.

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Section: Magnetic Configurationcontrasting

confidence: 67%

“…a Experimental band gap from combined conductivity and thermoelectric coefficient measurements (Ref. [134]). Experimental lattice parameters from Ref.…”

Section: Stoichiometry Transformations: the Chemical Reduction Of mentioning

confidence: 99%

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

et al. 2015

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“…68 However, contrary to HF calculations, 69 the spin-polarized LDA-HSE06 correctly yields a nonmagnetic solution also in the insulating phase. This result is important since it shows that within the hybrid functional the existence of a gap is not necessarily linked to the presence of magnetic order, as it often happens in the LDA + U.…”

Section: Ti 2 Omentioning

confidence: 93%

Role of nonlocal exchange in the electronic structure of correlated oxides

2012

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We present a systematic study of the electronic structure of several prototypical correlated transition-metal oxides: VO 2 , V 2 O 3 , Ti 2 O 3 , LaTiO 3 , and YTiO 3 . In all these materials, in the low-temperature insulating phases the local and semilocal density approximations (LDA and GGA, respectively) of density-functional theory yield a metallic Kohn-Sham band structure. Here we show that, without invoking strong-correlation effects, the role of nonlocal exchange is essential to cure the LDA/GGA delocalization error and provide a band-structure description of the electronic properties in qualitative agreement with the experimental photoemission results. To this end, we make use of hybrid functionals that mix a portion of nonlocal Fock exchange with the local LDA exchange-correlation potential. Finally, we discuss the advantages and the shortcomings of using hybrid functionals for correlated transition-metal oxides.

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“…The characteristic of gradual decreasing in transmittance of nano Ti 2 O 3 arises from the individual SMT behaviors of Ti 2 O 3 nano powder with the grain size distribution, which are in contrast to the sharp SMT in bulk Ti 2 O 3 . [13,29] The gradual transition feature is the foundation of wave band adjustable infrared filtering and one of the key elements to construct the trumpet-like structure in the transmittance curves.…”

Section: Phase and Smt Analysismentioning

confidence: 99%

“…The transmittance changes of nano Ti 2 O 3 in the infrared region during the SMT are found to be sensitive to the wavelength, which could provide a new filtering method and meet the current requirement of infrared filtering materials mentioned above. Both conventional and nano Mott transition materials have been widely investigated before, [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] but the differences in SMT between them have never been carefully studied. The nano Ti 2 O 3 specimens are found to go through the SMT in wide temperature ranges, the width of which is related to the grain size distributions.…”

Section: Introductionmentioning

confidence: 99%

Wave Band Adjustable Infrared Filtering via Mott Transition of Nano Ti₂O₃

Zhang

Fei

2015

Adv Eng Mater

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The Mott transition of Ti 2 O 3 nano powders is systematically investigated. It is found that in the Mott transition of Ti 2 O 3 nano powders, the infrared transmittance declines gradually with temperature rising. The curves of the infrared transmittance at the highest and lowest temperature present a "trumpet" shape ranging from 13.3 to 5.9 mm in wavelength. The "trumpet" feature of nano Ti 2 O 3 can be applied to realize the large and adjustable wave band in infrared filtering. The filtering band covers from short to long wavelengths with temperature rising. The big difference in infrared transmittance at 13.3 mm is determined by grain size distribution.

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Thermoelectric Effects in Pure and V-DopedTi2O3Single Crystals

Cited by 62 publications

References 21 publications

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Role of nonlocal exchange in the electronic structure of correlated oxides

Wave Band Adjustable Infrared Filtering via Mott Transition of Nano Ti₂O₃

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Thermoelectric Effects in Pure and V-DopedTi2O3Single Crystals

Cited by 62 publications

References 21 publications

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Role of nonlocal exchange in the electronic structure of correlated oxides

Wave Band Adjustable Infrared Filtering via Mott Transition of Nano Ti2O3

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Product

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Wave Band Adjustable Infrared Filtering via Mott Transition of Nano Ti₂O₃