Structure and magnetism in VO2 nanorods

Park, J. T.; Oh, In Hwan; Lee, Eunmo; Lee, Kyu Won; Lee, Cheol Eui; Song, Kyung; Kim, Youn Joong

doi:10.1063/1.2798587

Cited by 24 publications

(22 citation statements)

References 16 publications

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“…More recently, such antiferromagnetic ordering has been observed in VO 2 nanorods in the M 2 phase. 37 As reported previously, 15 in our investigation of the M 2 phase we considered paramagnetic and antiferromagnetic states concerning the zigzag V-atoms. From our calculated spectral functions, shown in Fig.…”

Section: M2 Phasementioning

confidence: 97%

Dynamic electronic correlation effects in NbO2 as compared to VO2

et al. 2017

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In this work we present a comparative investigation of the electronic structures of NbO2 and VO2 obtained within the combination of density functional theory and cluster-dynamical mean field theory calculations. We investigate the role of dynamic electronic correlations on the electronic structure of the metallic and insulating phases of NbO2 and VO2, with focus on the mechanism responsible for the gap opening in the insulating phases. For the rutile metallic phases of both oxides, we obtain that electronic correlations lead to strong renormalization of the t2g subbands, as well as the emergence of incoherent Hubbard subbands, signaling that electronic correlations are also important in the metallic phase of NbO2. Interestingly, we find that nonlocal dynamic correlations do play a role in the gap formation of the (bct) insulating phase of NbO2, by a similar physical mechanism as that recently proposed by us in the case of the monoclinic (M1) dimerized phase of VO2 (Phys. Rev. Lett. 117, 056402 (2016)). Although the effect of nonlocal dynamic correlations in the gap opening of bct phase is less important than in the (M1 and M2) monoclinic phases of VO2, their presence indicates that the former is not a purely Peierls-type insulator, as it was recently proposed.

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Section: M2 Phasementioning

confidence: 97%

Dynamic electronic correlation effects in NbO2 as compared to VO2

et al. 2017

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“…56 The incorporation of VO 2 in polymer matrices 57,58 has been demonstrated too. Nanoparticles of VO 2 with more or less symmetrical shapes have been made by wet chemistry, [59][60][61][62][63][64][65][66] 74 There are also numerous works on nanorods ͑nanowires͒ of VO 2 prepared by wet chemistry, [75][76][77][78][79][80][81][82] gas phase synthesis, 32,[83][84][85][86][87][88][89] ion implantation of vanadium and oxygen ions followed by annealing, [27][28][29]90 and by thermal oxidation of V; 33,91 these particles can be represented as higheccentricity prolate particles. VO 2 : W nanorods have been deposited by wet chemistry 92 and VO 2 : Mo nanorods have been made by a sol-gel based technique.…”

Section: Discussionmentioning

confidence: 99%

Nanothermochromics: Calculations for VO2 nanoparticles in dielectric hosts show much improved luminous transmittance and solar energy transmittance modulation

Li¹,

Niklasson²,

Granqvist³

2010

Journal of Applied Physics

241

192

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VO 2 -based films are thermochromic and show infrared reflectance above a "critical" temperature in the vicinity of room temperature. Implementations on energy efficient windows have been discussed for decades but have been severely curtailed since the luminous absorptance is undesirably large and the solar energy transmittance modulation is too small. Here we show by calculations based on effective medium theory that dilute composites with VO 2 nanoparticles embedded in hosts with properties mimicking glass or polymer can yield significantly decreased luminous absorption jointly with much enhanced transmittance modulation of solar energy. These results demonstrate that VO 2 -based nanothermochromics opens new avenues toward energy efficient fenestration.

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“…1). [5,[7][8][9] Interestingly, no local magnetic moments were observed in the M 1 phase, [10,11] implying that Peierls bonding mechanism dominates the localization effects of d electrons. However, it is generally agreed that the structural changes and the Peierls mechanism alone cannot be fully responsible for the insulating nature of the M 1 phase.…”

Section: Introductionmentioning

confidence: 99%

VO2: Orbital competition, magnetism, and phase stability

et al. 2012

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The relative phase stability of VO2 is one of the most fundamental issues concerning the metalinsulator transition in this material but has so far largely unexplored theoretically. We investigate the relative stability of various phases of VO2 using different levels of energy functionals within density functional theory (DFT). It is found that straightforward applications of several popular energy functionals, including the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, result in a wrong prediction for the ground state of VO2. In particular, although the HSE and DFT+U methods are able to produce a band gap in the M1 phase, they strongly favor the formation of local magnetic moments, a result that clearly disagrees with experiments. We also examine the effect of the occupation and the redistribution of the d derived t2g (i.e., dxz, dyz and d x 2 −y 2 ) orbitals of V atoms on the calculated relative phase stability of VO2. We find that a small change in d-occupation can result in a drastically different theoretical prediction. With the introduction of an orbital-dependent potential, a complete separation between the d x 2 −y 2 derived valence band and dxz and dyz derived conduction bands in the M1 phase is achieved, resulting in a slight redistribution of the d occupation and a more faithful account of the polarization of the t2g orbitals. This slight rearrangement of the d occupation also leads to a relative phase stability of VO2 (including structural and magnetic phases) that agrees well with experiment.

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Structure and magnetism in VO2 nanorods

Cited by 24 publications

References 16 publications

Dynamic electronic correlation effects in NbO2 as compared to VO2

Dynamic electronic correlation effects in NbO2 as compared to VO2

Nanothermochromics: Calculations for VO2 nanoparticles in dielectric hosts show much improved luminous transmittance and solar energy transmittance modulation

VO2: Orbital competition, magnetism, and phase stability

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