Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces

Russell, B. R.; Payne, Mike C.; Ciacchi, Lucio Colombi

doi:10.1103/physrevb.79.165101

Cited by 61 publications

(86 citation statements)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In this way we found that for both functionals the most stable magnetic phase was that of the AFM arrangement, which corresponds to the situation where each Fe atom is surrounded by other two Fe atoms with opposite magnetic moments along the b-vector axis. These results are in agreement with experiments [2] and with previous calculations reported by other authors using the functional form of Perdew, Burke and Enzerhof (PBE) [32].…”

Section: Bulk Goethitesupporting

confidence: 95%

“…Introducing a non zero U eff , the bulk modulus increase with a lineal trend between the experimental data. A recent theoretical work of goethite using PBE functional and ultrasoft pseudopotentials showed that the bulk modulus value obtained with GGA þ U (U eff ¼ 5.2 eV) reproduced the lower experimental value [32], but all the cell parameters were higher than our results.…”

Section: Bulk Goethitecontrasting

confidence: 48%

See 1 more Smart Citation

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Fuente

Belelli

Castellani

et al. 2013

Materials Chemistry and Physics

View full text Add to dashboard Cite

Section: Bulk Goethitesupporting

confidence: 95%

Section: Bulk Goethitecontrasting

confidence: 48%

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Fuente

Belelli

Castellani

et al. 2013

Materials Chemistry and Physics

View full text Add to dashboard Cite

“…The energy separation between P 1 and P 2 is found to be about 1.5 eV, both in experimental and calculated spectra. This value is consistent with (i) ground state DOS calculations performed in pure goethite by Otte et al (2009) and Russell et al (2009), and (ii) the O K-edge XANES spectrum of bulk goethite recorded by Gilbert et al (2007). In addition, the P 1 -P 2 energy difference may provide an estimate of the ∆ 0 crystal field parameter (in O h symmetry), which is defined as the energy difference between the single-electron configurations t 2g 0 e g 1 and t 2g 1 e g 0 (König and Kremer, 1977).…”

Section: Pre-edge Analysissupporting

confidence: 76%

Probing the local environment of substitutional Al $$^{3+}$$ 3 + in goethite using X-ray absorption spectroscopy and first-principles calculations

et al. 2015

View full text Add to dashboard Cite

We present experimental and calculated Al K-edge X-ray absorption near-edge structure (XANES) spectra of aluminous goethite with 10 to 33 mol % of AlOOH and diaspore. Significant changes are observed experimentally in the near and pre-edge regions with increasing Al concentration in goethite. First-principles calculations based on density-functional theory (DFT) reproduce successfully the experimental trends. This permit to identify the electronic and structural parameters controlling the spectral features and to improve our knowledge of the local environment of Al 3+ in the goethite-diaspore partial solid solution.In the near-edge region, the larger peak spacing in diaspore compared to Al-bearing goethite is related to the nature (Fe or Al) of the first cation neighbours around the absorbing Al atom (Al*). The intensity ratio of the two near-edge peaks, which decreases with Al concentration, is correlated with the average distance of the first cations around Al* and the distortion of the AlO 6 octahedron. Finally, the decrease in intensity of the pre-edge features with increasing Al concentration is due to the smaller number of Fe atoms in the local environment of Al since Al atoms tend to cluster. In addition, it is found that the pre-edge features of the Al K-edge XANES spectra enable to probe indirectly empty 3d states of Fe. Energetic, structural and spectroscopic results suggest that for Al concentrations around 10 mol %, Al atoms can be considered as isolated whereas above 25 mol %, Al clusters are more likely to occur.

show abstract

“…We use a slightly modified version of the summation as explained in Appendix C. Up to this point we did not specify the form of the localized basis |χ mR and the formalism remained general. In CASTEP, we use an already implemented LCAO basis, with the radial part derived from pseudopotential [28], which can be either norm-conserving or ultrasoft. In the case of norm-conserving pseudopotentials, the states |χ mR are orthogonal by construction, while in the case of ultrasoft ones [29] these states are overlapping with an overlap matrix S:…”

Section: A General Formalismmentioning

confidence: 99%

Many-body renormalization of forces in f -electron materials

et al. 2018

View full text Add to dashboard Cite

Publisher's copyright statement:Reprinted with permission from the American Physical Society: Plekhanov, Evgeny, Hasnip, Phil, Sacksteder, Vincent, Probert, Matt, Clark, Stewart J., Refson, Keith Weber, Cedric (2018). Many-body renormalization of forces in f-electron materials. Physical Review B 98(7): 075129 c 2018 by the American Physical Society. Readers may view, browse, and/or download material for temporary copying purposes only, provided these uses are for noncommercial personal purposes. Except as provided by law, this material may not be further reproduced, distributed, transmitted, modied, adapted, performed, displayed, published, or sold in whole or part, without prior written permission from the American Physical Society.Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. We present the implementation of dynamical mean-field theory (DMFT) in the CASTEP ab initio code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems with f -shell electrons: γ -cerium, cerium sesquioxide Ce 2 O 3 , and samarium telluride SmTe by using a Hubbard I solver. We find very good agreement with previous benchmark DFT+DMFT calculations of cerium compounds, while for SmTe we show the improved agreement with the experimental structural parameters as compared with LDA. Our implementation works equally well for both norm-conserving and ultrasoft pseudopotentials, and we apply it to the calculation of total energy, bulk modulus, equilibrium volumes, and internal forces in the two cerium compounds. In Ce 2 O 3 we report a dramatic reduction of the internal forces acting on coordinates not constrained by unit cell symmetries. This reduction is induced by the many-body effects, which can only be captured at the DMFT level. In addition, we derive an alternative form for treating the high-frequency tails of the Green function in Matsubara frequency summations. Our treatment allows a reduction in the bias when calculating the correlation energies and occupation matrices to high precision.

show abstract

Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces

Cited by 61 publications

References 56 publications

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

LDA + U and GGA + U studies of Al-rich and bulk goethite (α-FeOOH)

Probing the local environment of substitutional Al $$^{3+}$$ 3 + in goethite using X-ray absorption spectroscopy and first-principles calculations

Many-body renormalization of forces in f -electron materials

Contact Info

Product

Resources

About