Computing the Properties of Materials from First Principles with SIESTA

Sánchez‐Portal, Daniel; Ordejón, Pablo; Canadell, Enric

doi:10.1007/b97943

Cited by 110 publications

(61 citation statements)

References 322 publications

(385 reference statements)

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“…The formation energy of Li vacancy in the Li 12 Si 7 alloy E f (Vac Li ) was calculated using the equation (1): Ab initio molecular dynamics (MD) simulations were performed within the framework of DFT as implemented Spanish Initiative for Electronic with Thousands of Atoms (SIESTA) code [49][50][51][52] . All calculations were performed using the 152 atoms supercell with one Li vacancy.…”

Section: Computational Detailsmentioning

confidence: 99%

Atomistic Study of Lithium Ion Dynamics in Li12Si7

Shi

Wang

2015

Electrochimica Acta

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Northumbria University has developed Northumbria Research Link (NRL) to enable users to access the University's research output. Copyright © and moral rights for items on NRL are retained by the individual author(s) and/or other copyright owners. Single copies of full items can be reproduced, displayed or performed, and given to third parties in any format or medium for personal research or study, educational, or not-for-profit purposes without prior permission or charge, provided the authors, title and full bibliographic details are given, as well as a hyperlink and/or URL to the original metadata page. The content must not be changed in any way. Full items must not be sold commercially in any format or medium without formal permission of the copyright holder. The full policy is available online: http://nrl.northumbria.ac.uk/policies.html This document may differ from the final, published version of the research and has been made available online in accordance with publisher policies. To read and/or cite from the published version of the research, please visit the publisher's website (a subscription may be required.) Atomistic Study of Lithium Ion Dynamics in Li

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Section: Computational Detailsmentioning

confidence: 99%

Atomistic Study of Lithium Ion Dynamics in Li12Si7

Shi

Wang

2015

Electrochimica Acta

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“…Here M denotes the O 2 or CO molecule, while Au corresponds to a free or supported Au atom. Adsorption and catalytic activation of O 2 on Au/h-BN, Au/V B @h-BN, and Au/V N @h-BN have been studied in our previous works 55,56 using the SIESTA code [80][81][82] with the basis set of strictly localized numerical atomic orbitals. Table I demonstrates that the binding energy and Bader charge of O 2 adsorbed on free and h-BN supported Au atoms obtained within the plane-waves basis sets approach as implemented in PWSCF code are in a good agreement with previously reported data.…”

Section: Oxygen Molecule Carbon Monoxidementioning

confidence: 99%

CO oxidation on h-BN supported Au atom

Gao

Lyalin

Taketsugu

2013

The Journal of Chemical Physics

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The mechanism of CO oxidation by O 2 on Au atoms supported on the pristine and defected hexagonal boron nitride (h-BN) surface has been studied theoretically using density functional theory. It is found that O 2 binds stronger than CO on an Au atom supported on the defect free h-BN surface and h-BN surface with nitrogen vacancy (V N @h-BN), but weaker than CO on a free Au atom or Au trapped by a boron vacancy (V B @h-BN). The excess of the positive or negative charge on Au can considerably change its catalytic properties and enhance activation of the adsorbed O 2 . Coadsorption of CO and O 2 on Au, Au/V N @h-BN, and Au/V B @h-BN results in additional charge transfer to O 2 . Various pathways of the CO oxidation reaction by molecular oxygen are studied. We found two different pathways for CO oxidation: a two-step pathway where two CO 2 molecules are formed independently, and a self-promotion pathway where oxidation of the first CO molecule is promoted by the second CO molecule. Interaction of Au with the defect-free and defected h-BN surface considerably affects the CO oxidation reaction pathways and barriers. Therefore, Au supported on the h-BN surface (pristine or defected) cannot be considered as pseudo-free atom and support effects have to be taken into account, even when the interaction of Au with the support is weak.

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“…In all known cases, several bands between 1.9 and 2.6eV have been reported but there still remains some uncertainty on their origin [6]. However, there are no systematic and detailed works considering nanowires and their comparison with nanoparticles of different sizes.On the other hand, first-principles methodologies based on the density functional theory (DFT) now provide precise calculations of the energetic properties of bulk materials and their surfaces in moderate computing times [8]. Consequently, it is attractive to link theoretical findings with unclearly interpreted experimental results in order to attain better materials knowledge with a straightforward technological application such as a fast and low cost defect detection.…”

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confidence: 99%

Defect study of SnO2 nanostructures by cathodoluminescence analysis: Application to nanowires

Prades

Arbiol

Cirera

et al. 2007

Sensors and Actuators B: Chemical

101

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Abstract:Defects in SnO 2 nanowires have been studied by cathodoluminescence, and the obtained spectra have been compared with those measured on SnO 2 nanocrystals of different sizes in order to reveal information about point defects not determined by other characterization techniques. Dependence of the luminescence bands on the thermal treatment temperatures and pre-treatment conditions have been determined pointing out their possible relation, due to the used treatment conditions, with the oxygen vacancy concentration. To explain these cathodoluminescence spectra and their behavior, a model based on first-principles calculations of the surface oxygen vacancies in the different crystallographic directions is proposed for corroborating the existence of surface state bands localized at energy values compatible with the found cathodoluminescence bands and with the gas sensing mechanisms. CL bands centered at 1.90 eV and 2.20 eV are attributed to the surface oxygen vacancies 100º coordinated with tin atoms whereas CL bands centered at 2.37 eV and 2.75 eV are related to the surface oxygen vacancies 130º coordinated. This combined process of cathodoluminescence and ab initio calculations is shown to be a powerful tool for nanowire defect analysis. Key words:SnO 2 , CATHODOLUMINESCENCE, NANOSTRUCTURE, NANOWIRE, OXYGEN VACANCY, AB INITIO Manuscript 2 1.-Introduction:Tin dioxide (SnO 2 ) plays a key role in solid state gas sensors [1]. So a lot of experimental work has been done in order to characterize SnO 2 not only from the technological point of view as a sensor of different gases [2] but also from the materials science standpoint [3] so as to achieve improved performances by means of a better knowledge of the synthesized materials. The vacancy defects investigation deserves special attention as they have been clearly related to conductive and sensing properties of metal oxides [2]. This article will deal with the analysis of point defects using cathodoluminescence (CL) spectra of nanostructured SnO 2 , as this technique reveals complementary information about radiative transitions related to these point defects that is not determined by other characterization techniques This experimental procedure is not new. Since the mid-1970s, however, few works have been published presenting the CL spectra of SnO 2 with different morphologies [4,5,6,7]. In all known cases, several bands between 1.9 and 2.6eV have been reported but there still remains some uncertainty on their origin [6]. However, there are no systematic and detailed works considering nanowires and their comparison with nanoparticles of different sizes.On the other hand, first-principles methodologies based on the density functional theory (DFT) now provide precise calculations of the energetic properties of bulk materials and their surfaces in moderate computing times [8]. Consequently, it is attractive to link theoretical findings with unclearly interpreted experimental results in order to attain better materials knowledge with a straightforward technological ...

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Computing the Properties of Materials from First Principles with SIESTA

Cited by 110 publications

References 322 publications

Atomistic Study of Lithium Ion Dynamics in Li12Si7

Atomistic Study of Lithium Ion Dynamics in Li12Si7

CO oxidation on h-BN supported Au atom

Defect study of SnO2 nanostructures by cathodoluminescence analysis: Application to nanowires

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