Density functional study of the magnetic coupling in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>V</mml:mtext><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mtext>TCNE</mml:mtext></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Fusco, Giulia C. De; Pisani, L.; Montanari, B.; Harrison, N. M.

doi:10.1103/physrevb.79.085201

Cited by 38 publications

(48 citation statements)

References 55 publications

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“…The BSs used for this work are all-electron BSs based on pre-existing ones from the literature. The BS for Cu was optimized by Doll and Harrison and used for their study of chlorine adsorption on the Cu(111) surface 25 Electronic exchange and correlation are approximated using the hybrid-exchange B3LYP functional 28,29 , which has previously shown to provide a reliable ground state description of geometric parameters, band structures, and electronic and magnetic properties in a range of strongly correlated (mainly transition metal oxides) materials [30][31][32][33][34][35][36][37] . It has also been reported that the B3LYP functional reproduces the band gap of a wide range of materials including, semiconductors, sulfides and semi-ionic, ionic and transition metal oxides 21,38,39 .…”

Section: Computational Detailsmentioning

confidence: 99%

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

Martínez-Casado

Chen

Mallia

et al. 2016

The Journal of Chemical Physics

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The geometric, electronic and magnetic properties of bulk chalcopyrite CuFeS 2 have been investigated using hybrid-exchange density functional theory calculations. The results are compared with available theoretical and experimental data. The theoretical description of the bonding and electronic structure in CuFeS 2 is analyzed in detail and compared to those computed for chalcocite (CuS 2 ) and greigite (Fe 3 S 4 ).In particular, the behavior of the 3d electrons of Fe 3+ are discussed in terms of the Hubbard-Anderson model in the strongly correlated regime and found to be similarly described in both materials by an on-site Coulomb repulsion (U ) of ∼8.9 eV and a transfer integral (t) of ∼0.3 eV. a) vincent.chen08@imperial.ac.uk

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Section: Computational Detailsmentioning

confidence: 99%

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

Martínez-Casado

Chen

Mallia

et al. 2016

The Journal of Chemical Physics

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“…B3LYP has previously been shown to perform well in the calculations of exchange interactions in inorganic and organic compounds. 17,[24][25][26][27] We adopted the spin Hamiltonian for a one-dimensional…”

Section: à12mentioning

confidence: 99%

Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powders

Rochford

Felton

et al. 2013

Journal of Applied Physics

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The low-frequency alternative-current magnetic susceptibility and electrical properties of Si(100)/Fe40Pd40B20(X Å)/ZnO(500Å) and Si(100)/ZnO(500Å)/Fe40Pd40B20(YÅ) systems J. Appl. Phys. 113, 17B303 (2013) Interface-controlled magnetism and transport of ultrathin manganite films J. Appl. Phys. 113, 17C711 (2013) First observation of magnetoelectric effect in M-type hexaferrite thin films J. Appl. Phys. 113, 17C710 (2013) Magnetic and structural properties of (Ga,Mn)As/(Al,Ga,Mn)As bilayer films Appl. Phys. Lett. 102, 112404 (2013) Strain effects in epitaxial Mn2O3 thin film grown on MgO(100) J. Appl. Phys. 113, 17A314 (2013) Additional information on J. Appl. Phys. The structural and magnetic properties of F 16 CuPc thin films and powder, including x-ray diffraction (XRD), superconducting quantum interference device (SQUID) magnetometry, and theoretical modelling of exchange interactions are reported. Analysis of XRD from films, with thickness ranging between 100 and 160 nm, deposited onto Kapton and a perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) interlayer shows that the stacking angle (defined in the text) of the film is independent of the thickness, but that the texture is modified by both film thickness and substrate chemistry. The SQUID measurements suggest that all samples are paramagnetic, a result that is confirmed by our theoretical modelling including density functional theory calculations of one-dimensional molecular chains and Green's function perturbation theory calculations for a molecular dimer. By investigating theoretically a range of different geometries, we predict that the maximum possible exchange interaction between F 16 CuPc molecules is twice as large as that in unfluorinated copper-phthalocyanine (CuPc). This difference arises from the smaller intermolecular spacing in F 16 CuPc. Our density functional theory calculation for isolated F 16 CuPc molecule also shows that the energy levels of Kohn-Sham orbitals are rigidly shifted $1 eV lower in F 16 CuPc compared to CuPc without a significant modification of the intramolecular spin physics, and that therefore the two molecules provide a suitable platform for independently varying magnetism and charge transport. V C 2013 American Institute of Physics.

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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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Density functional study of the magnetic coupling inV(TCNE)2

Cited by 38 publications

References 55 publications

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powders

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

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