High-pressure phases of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Fe</mml:mi><mml:mi>Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>from first principles

Wilson, Nicholas C.; Russo, Salvy P.; Muscat, J.; Harrison, N. M.

doi:10.1103/physrevb.72.024110

Cited by 41 publications

(31 citation statements)

References 41 publications

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“…In order to study the behavior of water on this surface ( 1 ML), we have used hybrid-exchange DFT calculations with the B3LYP functional, which result in an accurate description of the energetics and the electronic structure of periodic systems, [51][52][53][54][55][56][57][58][59][60][61][62][63][64] particularly for transition metal oxides, and, as implemented in the CRYSTAL code, are computationally efficient for large systems. 65 This approach aims to develop a detailed model of interactions for this surface, prior to uncovering the role of defects as well as dependence on surface facet: a thorough investigation of the energetics has been performed, and the method adopted facilitates the analysis of the interactions between adjacent adsorbates.…”

Section: Introductionmentioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Section: Introductionmentioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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“…Electron exchange and correlation are approximated using the B3LYP hybrid exchange functional [41], since it has been proven to provide a reliable approach to both the structural properties [42][43][44] and the electronic structure [45][46][47][48][49][50][51].…”

Section: Computational Detailsmentioning

confidence: 99%

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Scaranto

Mallia

Harrison

2011

Computational Materials Science

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“…45 47 This method is also adopted in the current work as it has been proven to provide a reliable approach to the electronic structure, orbital and magnetic ordering in a wide variety of transition metal oxides overcoming the well-established problems suffered by LDA and GGA approaches which underestimate band gaps and overestimate magnetic couplings. [47][48][49][50][51][52][53][54][55] In these materials this is crucial as a correct description of the balance between localized and delocalized states is vital if the formation of hole states within the oxygen p band to compensate for the presence of Fe 2+ or Fe 3+ dopant ions is to be computed reliably. The paper is organized as follows.…”

Section: Introductionmentioning

confidence: 99%

Magnetic moment and coupling mechanism of iron-doped rutileTiO2from first principles

Mallia

Harrison

2007

Phys. Rev. B

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The magnetic ground state of Fe-doped rutile TiO 2 , an oxide-based dilute magnetic semiconductor, has been investigated within the hybrid-exchange approximation to density-functional theory. Fe x Ti 1−x O 2 with x = 0.125 has been simulated by means of a 24-atom supercell with Fe doped substitutionally for Ti and this is established as the dilute limit through explicit comparison with calculations on a 192-atom supercell ͑x = 0.0156͒. A detailed study of the nature and stability of the predicted ground state with respect to variations in the oxidation state of the Fe ion, the delocalization or self-trapping of holes donated to the lattice, and the treatment of electronic exchange and correlation is presented. The ground state is found to be well described by a model based on an Fe 3+ -d 5 in a high spin state coupled to a partially delocalized hole accommodated in the 2p states of neighboring oxygen ions. No evidence is found for ferromagnetic coupling suggesting that the observed ferromagnetism in this system is dependent upon additional structural and/or electronic defects.

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High-pressure phases ofFeTiO3from first principles

Cited by 41 publications

References 41 publications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(1 1 0) surface

Magnetic moment and coupling mechanism of iron-doped rutileTiO2from first principles

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