Density-functional study of charge doping in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">WO</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Walkingshaw, Andrew D.; Spaldin, Nicola A.; Artacho, Emilio

doi:10.1103/physrevb.70.165110

Cited by 98 publications

(90 citation statements)

References 27 publications

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“…In contrast to the purely ionic picture of a bare W 6+ ion (with no valence electrons), the tungsten valence state in tungstate is around 3+ due to back charge transfer from nearest oxygen atoms. This fact is responsible for a strong distortion of the WO 6 octahedra caused by the second-order Jahn-Teller effect [33]. As a result, there are three significantly different WO bonds having lengths of about 1.81 Å, 1.91 Å, and 2.12 Å (Table 1).…”

Section: Resultsmentioning

confidence: 99%

First-principles LCAO study of phonons in NiWO4

2011

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Abstract:The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO 4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data. PACS

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Section: Resultsmentioning

confidence: 99%

First-principles LCAO study of phonons in NiWO4

2011

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“…ion (with no valence electrons), its valence state in CuWO 4 is approximately 3+ due to back charge transfer from the nearest oxygen atoms. This fact leads to the second-order Jahn-Teller effect [44], which is responsible for a strong distortion of the WO 6 octahedra.…”

Section: Electronic Structurementioning

confidence: 99%

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

2013

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The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO 4 have been studied using the first-principle spin-polarised linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange-correlation density functional (DFT)/Hartree-Fock (HF) scheme.In addition, the local atomic structure around both Cu and W atoms has been probed using the extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that by using the hybrid DFT-HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement with our EXAFS results, the LCAO calculations reproduce a strong distortion of both the CuO 6 and the WO 6 octahedra, which occur due to the first-order and second-order Jahn-Teller * Corresponding author Email address: a.kuzmin@cfi.lu.lv (A. Kuzmin) URL: http://www.cfi.lv/ (A. Kuzmin) January 2, 2013 effects, respectively. We found that the HF admixture of 13-16%, which is implemented in the PBE0-13% and WCGGA-PBE-16% functionals, produces the best result for CuWO 4 . The calculated properties agree well with the available experimental data provided by diffraction, optical, X-ray photoelectron and Raman spectroscopies. Preprint submitted to Elsevier

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“…This work presents ab initio computations on a variety of tungsten oxide derivatives, including a series of cubic and hexagonal alkali tungsten bronzes, variable doping Na x WO 3 (0 ≤ x ≤ 1), oxygen-deficient WO 3−x , and some simple layered organic-inorganic tungsten oxide hybrid structures to aid in understanding the optical and electronic properties of the latter. During the course of completing this work another paper has recently appeared which treats some of the earlier materials [20].…”

Section: Introductionmentioning

confidence: 99%

Density-functional studies of tungsten trioxide, tungsten bronzes, and related systems

Ingham

Hendy

Chong³

et al. 2005

Phys. Rev. B

119

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Tungsten trioxide adopts a variety of structures which can be intercalated with charged species to alter the electronic properties, thus forming 'tungsten bronzes'. Similar optical effects are observed upon removing oxygen from WO3, although the electronic properties are slightly different. Here we present a computational study of cubic and hexagonal alkali bronzes and examine the effects on cell size and band structure as the size of the intercalated ion is increased. With the exception of hydrogen (which is predicted to be unstable as an intercalate), the behaviour of the bronzes are relatively consistent. NaWO3 is the most stable of the cubic systems, although in the hexagonal system the larger ions are more stable. The band structures are identical, with the intercalated atom donating its single electron to the tungsten 5d valence band. Next, this was extended to a study of fractional doping in the NaxWO3 system (0 ≤ x ≤ 1). A linear variation in cell parameter, and a systematic change in the position of the Fermi level up into the valence band was observed with increasing x. In the underdoped WO3−x system however, the Fermi level undergoes a sudden jump into the conduction band at around x = 0.2. Lastly, three compounds of a layered WO4 · α,ω-diaminoalkane hybrid series were studied and found to be insulating, with features in the band structure similar to those of the parent WO3 compound which relate well to experimental UVvisible spectroscopy results.

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Density-functional study of charge doping inWO3

Cited by 98 publications

References 27 publications

First-principles LCAO study of phonons in NiWO4

First-principles LCAO study of phonons in NiWO4

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

Density-functional studies of tungsten trioxide, tungsten bronzes, and related systems

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