An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3

Sayede, Adlane; Amriou, T.; Pernisek, M.; Khelifa, B.; Mathieu, C.

doi:10.1016/j.chemphys.2005.04.036

Cited by 49 publications

(37 citation statements)

References 27 publications

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“…13 which is broadly similar to other calculations. 14,15 The XAS results are in good agreement with previously published spectra. 12 The calculated O 2p PDOS has been broadened with a 200 meV Gaussian function to simulate the experimental broadening of the experiment.…”

Section: Introductionsupporting

confidence: 89%

“…There are three inequivalent O sites: O͑1͒ bonds to only one Mo site on the outside edge of each double chain, O͑2͒ sites join two Mo sites along the b axis, and O͑3͒ sites bond to two Mo sites in between chains along the c axis, with a third Mo-O͑3͒ bond along the a axis. [13][14][15] From an electronic structure perspective, each MoO 6 octahedron can be treated to first approximation without considering any interaction between octahedra. 3 In this case the resulting molecular orbitals will broaden into bands in the solid.…”

Section: Introductionmentioning

confidence: 99%

“…2,3 This starting point allows convenient comparison with numerical calculations of the electronic structure of ␣-MoO 3 . [13][14][15] II. EXPERIMENT XES, RIXS, and soft x-ray absorption spectroscopy ͑XAS͒ measurements were made at the O K edge of ␣-MoO 3 .…”

Section: Introductionmentioning

confidence: 99%

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Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

et al. 2009

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The electronic structure of quasi-low-dimensional solids is a topic of enduring interest due to the complex many-body interactions that exist in such materials and their resulting exotic physical properties. A well studied class of such materials is the quasi-low-dimensional metals known collectively as molybdenum oxide bronzes. These materials are all derived from the band insulator ␣-MoO 3 . We report here a study of the electronic structure of ␣-MoO 3 using resonant inelastic x-ray scattering and soft x-ray emission spectroscopy. We observe significant variation in x-ray scattering as a function of the relative orientation of the polarization vector of the incident light and the crystal axes. We interpret our data using a model of k-selective soft x-ray scattering.

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Section: Introductionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

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Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

et al. 2009

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“…The structure of MoO 3 includes mixed ionic-covalent bonds within the layers of octahedra and mixed electrostatic and van der Waals bonding between the layers. 36 The latter are dispersed interactions and are not well described by traditional DFT, which uses local or semi-local functionals. The exchange functionals used with vdW-DF aim to approximate nonlocal forces with the exchange-correlation energy taking the form of where E x GGA is the exchange energy taken from the generalized gradient approximation (GGA), E c LDA is the correlation energy from the local density approximation (LDA) and the E c nl energy term is an addition of the non-local correlation effects.…”

Section: Computational Detailsmentioning

confidence: 99%

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

et al. 2016

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The electronic structure of layered molybdenum trioxide MoO 3 is highly sensitive to changes in oxygen stoichiometry as Mo 6+ has an empty 4d shell. Applications of MoO 3 are responsive to small changes in vacancy concentration, with some functions relying on a narrow window of oxygen non-stoichiometry. Difficulties in analyzing the energetics of oxygen vacancies by computational methods stem from the inability to accurately model the layered structure of MoO 3 . One unit cell parameter is governed by long range forces across the structural gaps and these dispersed interactions are not well described by conventional density functional theory (DFT) methods. With the exchange functional vdW-DF2 we accurately model the structure, in good agreement with experimental data. This basis allows exploration of the effect of oxygen non-stoichiometry on the electronic structure and properties of the oxygen deficient material.The layered structure efficiently screens the structural perturbations caused by oxygen vacancies.The enthalpies of formation are calculated for oxygen vacancies at the three symmetry inequivalent oxygen sites. The oxygen deficiency in MoO 3 gives rise to Mo 4d gap states with energy levels dependent on the type of oxygen vacancy.

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“…The interactions between the MoO 3 sheets are governed by both electrostatic and van der Waals (vdW) contributions as discussed in Ref. 10.…”

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confidence: 99%

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

et al. 2012

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An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3

Cited by 49 publications

References 27 publications

Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

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An ab initio LAPW study of the α and β phases of bulk molybdenum trioxide, MoO3

Cited by 49 publications

References 27 publications

Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

Resonant soft x-ray inelastic scattering and soft x-ray emission study of the electronic structure ofα-MoO3

A van der Waals Density Functional Study of MoO3 and Its Oxygen Vacancies

Structural and vibrational properties ofα-MoO3from van der Waals corrected density functional theory calculations

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Product

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A van der Waals Density Functional Study of MoO₃ and Its Oxygen Vacancies