Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases

Xu, Sheng; Shen, Xiao; Hallman, Kent A.; Haglund, Richard F.; Pantelides, Sokrates T.

doi:10.1103/physrevb.95.125105

Cited by 46 publications

(48 citation statements)

References 67 publications

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“…Franchini [31] noted that hybrid functionals should use a lower value than α = 0.25 for such correlated oxide perovskites. Similarly, Pantelides and co-workers [32] noted that hybrid functionals with a lower fraction of α ∼ 0.1 would work for VO 2 . Recently, Zunger and co-workers [33] noted that allowing low-symmetry spin and structural states was a critical factor in the appearance of a band gap for related perovskite metal oxides, even when using relatively simple density-functional methods.…”

Section: Methodsmentioning

confidence: 83%

Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Guo

Robertson

2019

Phys. Rev. Materials

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VO 2 attracts much attention due to its metal-insulator transition. Alloying VO 2 with MgO and GeO 2 allows the band gap and the transition temperature to be varied. We find that the spin order plays a key role in creating the band gap in the low-temperature M 1 phase. For MgO alloying, the alloying fraction n (Mg n V 1−n O 2−n) is varied from 12.5 to 33.3%. The minimum band gap does not change without a structural rearrangement because both band edges of insulating VO 2 consist of only V 3d states on sixfold-coordinated V sites. A crystal search finds that if the Mg fraction in the alloy is large enough (>20%), fivefold-coordinated V sites can have lower energy than the sixfold sites, and the band gaps are doubled. For GeO 2 alloying, the insulating M 1 structure reverts to rutile because GeO 2 has a rutile phase. The result matches the experimental observation and is very important in guiding VO 2 's applications such as smart coating and nonlinear resistor.

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Section: Methodsmentioning

confidence: 83%

Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Guo

Robertson

2019

Phys. Rev. Materials

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“…Despite early enthusiasm [24], HSE has so far remained unable to provide physically realistic results for the magnetic properties in both metallic and insulating phases of VO 2 [18,26]. However, in a recent paper, a DFT calculation approach mixing pseudopotentials together with hybrid exchange-functionals provided correct magnetic states of both monoclinic and rutile phase [39]. Furthermore, rigorous treatments of electronic correlations performed with a combination of Ising models and fixed-node diffusion quantum Monte Carlo were able to correctly simulate the magnetic susceptibility in both the rutile phase and monoclinic phases, offering a possible path forward for ab-initio treatments of correlation effects [28].…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Recent progresses on physics and applications of vanadium dioxide

et al. 2018

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As a strongly correlated electron material, vanadium dioxide (VO 2) has been a focus of research since its discovery in 1959, owing to its well-known metal-insulator transition coupled with a structural phase transition. Recent years have witnessed both exciting discoveries in our understanding of the physics of VO 2 and developments in new applications of related materials. In this article, we review some of these recent progresses on the phase transition mechanism and dynamics, phase diagrams and imperfection effects, as well as growth and diverse applications of VO 2. Our review not only offers a summary of the properties and applications of VO 2 , but also provides insights into future research of this material through highlighting some of the challenges and opportunities.

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“…This strong electron correlation, where the TM d electrons experience a strong Coulomb repulsion from one another, leads to physical phenomena such as the metal-insulator transition 4,5 (MIT), where, upon tuning parameters such as temperature, pressure, and chemical composition, and often along with a structural and magnetic phase transition, the electronic structure of a system will undergo a MIT (for VO 2 , for example, see refs. [6][7][8] ). In addition, TM d orbitals can be either fully or partially occupied, giving rise to multivalence states of TM atoms and allowing numerous stoichiometries; vanadium oxide, for example, existing in the four principle phases VO, V 2 O 3 , VO 2 , and V 2 O 5 , in the Wadsley phases 9 V n O 2n+1 (1 ≤ n ≤ 3), and in the Magnéli phases 10 V n O 2n−1 (3 ≤ n ≤ 9).…”

Section: Introductionmentioning

confidence: 99%

Thermal stability and electronic and magnetic properties of atomically thin 2D transition metal oxides

Gog

Fang

et al. 2019

npj 2D Mater Appl

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Two-dimensional (2D) transition metal oxides (TMOs) are an emerging class of nanomaterials. Using density functional theory and ab initio molecular dynamics (AIMD) simulations, we carried out a systematic study of atomically thin metal oxide phases with compositions MO, M 2 O 3 , and MO 2 , for transition metal elements Sc, Ti, V, Cr, and Mn. We identified nine thermally stable structures that may be realized as free-standing nanosheets: hexagonal h-Sc 2 O 3 , h-V 2 O 3 , and h-Mn 2 O 3 ; hexagonal t-VO, t-CrO, and t-MnO; and square sq-TiO, sq-VO, and sq-MnO. The t-MO phases are novel hexagonal structures which emerged naturally from phase transformations observed during AIMD simulations. The 2D TMOs were found to exhibit a wide range of remarkable electronic and magnetic properties, indicating that they are bright candidates for electronic and spintronic applications. Most exceptional in this regard is h-V 2 O 3 , that is the only phase that has been experimentally realized so far, and was found to be a ferromagnetic half-metal with Dirac-cone-like bands.

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Unified band-theoretic description of structural, electronic, and magnetic properties of vanadium dioxide phases

Abstract: The debate about whether the insulating phases of vanadium dioxide (VO 2 ) can be described by correlations. We also found a potential candidate for the newly-found metallic monoclinic phase.

Cited by 46 publications

References 67 publications

Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Electronic structure of metallic and insulating phases of vanadium dioxide and its oxide alloys

Recent progresses on physics and applications of vanadium dioxide

Thermal stability and electronic and magnetic properties of atomically thin 2D transition metal oxides

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