Oxygen Vacancy Induced Ferromagnetism in V2O5-x

Xiao, Zhifeng; Guo, G. Y.; Lee, Po Han; Hsu, Hua-Shu; Huang, Jie

doi:10.1143/jpsj.77.023706

Cited by 10 publications

(10 citation statements)

References 23 publications

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“…This analysis suggests that the higher the vacancy density, the greater the local distortion around vanadium atoms near the oxygen vacancies. The same authors also predict a ferromagnetic state present in the system for x < ~0.13 and 0.19 < x < ~0.45, already reported in literature [31,32], and an antiferromagnetic state (0.45 ⩽ x ⩽ 0.5), which was the object of study in this work. This behavior was never observed experimentally and is going to be discussed in this paper.…”

Section: Introductionsupporting

confidence: 81%

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Dreifus¹,

Godoy²,

Rabelo³

et al. 2015

J. Phys. D: Appl. Phys.

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View the article online for updates and enhancements. Related content Observation of superficial antiferromagnetism in Co3O4 polycrystals Driele von Dreifus, Ernesto Chaves Pereira and Adilson Jesus Aparecido de Oliveira-Cubic phase stability, optical and magnetic properties of Cu-stabilized zirconia nanocrystals Prativa Pramanik, Sobhit Singh, Deep Chandra Joshi et al.-Fe doping effect on the structural, magnetic and surface properties of SnO2 nanoparticles prepared by a polymer precursor method F H Aragón, J A H Coaquira, I Gonzalez et al.

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Section: Introductionsupporting

confidence: 81%

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Dreifus¹,

Godoy²,

Rabelo³

et al. 2015

J. Phys. D: Appl. Phys.

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“…In the case of a single O vacancy per SC, previous study showed that the AF configuration with the initial magnetic moments on the two V atoms next to the vacancy being antiparallel, always converges to the FM state. 22 However, when we extended the structure of the 1 ϫ 1 ϫ 1 SC along y-direction and performed the calculation with the AF coupling between the rungs within each ladder, we found that it converges to a metastable state with E mag = 83 meV/ vacancy. This result inspired us to investigate the possible magnetic ordering in V 2 O 5−x .…”

Section: Magnetic Propertymentioning

confidence: 95%

“…21 Furthermore, first principles calculations indicate the possibility of spin-polarized states either on the oxygenvacated V 2 O 5 surface 13 or in the bulk V 2 O 5 . 22 The origin of the magnetism due to the oxygen vacancy in bulk vanadium pentoxide still needs further inquiries. Therefore, in order to investigate the relation between the oxygen vacancy and magnetic properties in bulk V 2 O 5 systems, we have performed ab initio structural optimization and electronic structure calculations based on spin DFT for both perfect and oxygen-vacated V 2 O 5 crystals.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and magnetic properties of V2O5−x: An ab initio study

Xiao¹,

Guo²

2009

The Journal of Chemical Physics

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Pure V(2)O(5) is a diamagnetic layered semiconductor with many applications such as catalysis. In this paper, we study oxygen vacancy-induced changes in the atomic and electronic structures as well as magnetic properties of V(2)O(5-x) within spin density functional theory with generalized gradient approximation. Both the supercell approach and virtual crystal approximation are used to simulate the oxygen-deficient V(2)O(5-x) with vacancy concentration x up to 0.5. The 1x2x2 supercell calculations with one O vacancy predict that the formation energies of the apical (O(1)), bridge (O(2)), and chain (O(3)) oxygen vacancies are, respectively, 2.48, 4.17, and 4.44 eV/vacancy, and hence that the O vacancies in V(2)O(5-x) would be predominantly of the O(1) type. The local structural distortions of the V atoms next to the O vacancies are found to be large for high vacancy density x(x>0.25), and for x approximately 0.5, even the crystal lattice changes from the orthorhombic to monoclinic symmetry. In all the cases considered, an O vacancy-induced stable or metastable ferromagnetic state with spin magnetic moment of approximately 2.0mu(B)/vacancy is found. For x below approximately 0.13 and 0.19

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“…9 The catalytic properties in oxidation reactions are in part related to the vanadyl oxygens which are singly bonded to V. Removing this oxygen also dopes the lowest conduction band. 10 However, alkali intercalation also plays a role in certain catalytic activities. 5 Li and other alkaline metals can be intercalated in the structure, and may find interesting ionic conduction channels in V 2 O 5 nanostructures but also dope the system with electrons.…”

Section: Introductionmentioning

confidence: 99%

“…This type of doping leads to lower oxides if the vacancies order and has also been studied to some extent although their electronic structure has not been fully explored. Studies of oxygen vacancies in V 2 O 5 can be found in Scanlon et al 37 and Xiao et al 10 .…”

Section: Introductionmentioning

confidence: 99%

Electronic and magnetic properties of electron-dopedV2O5andNaV2O5
Bhandari
¹
,
Lambrecht
²

2015
Phys. Rev. B
13
1
2
0
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Because of its narrow split-off conduction band, doping of V2O5 leads to interesting strongly correlated electrons. We study the effects of doping on V2O5's electronic and magnetic properties, either by adding electrons compensated by an artificial homogeneous background, or a virtual crystal approximation (VCA), by changing the atomic number ZV, so as to keep charge neutrality, or by explicitly introducing Na as a dopant. The former two are considered as a way to simulate injected charge by gating, the latter occurs in the vanadium bronze NaV2O5. We also simulate Na1−xV2O5 using a virtual crystal approximation by changing the atomic number 10 ≤ ZNa ≤ 11. The differences in band structure resulting from how the electrons added to the band are compensated by positive charge in the three models are compared. The electronic band structures are calculated using the quasi-particle self-consistent QSGW method including a lattice-polarization correction and the local spin density functional method with Hubbard-U corrections (LSDA+U). For NaV2O5, the half-filling leads to a splitting of the up and down spin lowest dxy band. The spins are found to prefer an anti-ferromagnetic ordering along the chain direction. Other spin configurations are shown to have higher energy and the exchange interactions are extracted and compared with literature. The optical conductivities are calculated and compared with experiment. Similar results are found for simply doping the band compensated by a background or virtual crystal approximation. However, the position of the occupied bands depends on the method chosen for compensating the charge. The most realistic way to simulate gating in which the compensating charge is kept away from the V2O5 layer is the VCA with varying ZNa. The splitting between the up and down spin bands depends on the filling. We find that below a certain concentration of about 0.88 electrons per V, the FM arrangement becomes preferable over the anti-ferromagnetic one. The magnetic moments then gradually decrease as we lower the filling of the split-off band.

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Oxygen Vacancy Induced Ferromagnetism in V₂O_5-x

Cited by 10 publications

References 23 publications

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Structural, electronic and magnetic properties of V2O5−x: An ab initio study

Electronic and magnetic properties of electron-dopedV2O5andNaV2O5
Bhandari
¹
,
Lambrecht
²

2015
Phys. Rev. B
13
1
2
0
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Oxygen Vacancy Induced Ferromagnetism in V2O5-x

Cited by 10 publications

References 23 publications

Antiferromagnetism induced by oxygen vacancies in V2O5polycrystals synthesized by the Pechini method

Antiferromagnetism induced by oxygen vacancies in V2O5polycrystals synthesized by the Pechini method

Structural, electronic and magnetic properties of V2O5−x: An ab initio study

Electronic and magnetic properties of electron-dopedV2O5andNaV2O5Bhandari1, Lambrecht2 2015Phys. Rev. B13120View full textAdd to dashboardCite

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Oxygen Vacancy Induced Ferromagnetism in V₂O_5-x

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Antiferromagnetism induced by oxygen vacancies in V₂O₅polycrystals synthesized by the Pechini method

Electronic and magnetic properties of electron-dopedV2O5andNaV2O5
Bhandari
¹
,
Lambrecht
²

2015
Phys. Rev. B
13
1
2
0
View full text Add to dashboard Cite