Hybrid exchange correlation functionals and potentials: Concept elaboration

Arbuznikov, Alexei V.

doi:10.1007/s10947-007-0147-0

Cited by 47 publications

(18 citation statements)

References 126 publications

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“…The disadvantage of hybrid functionals such as B3LYP is their high cost compared to GGA’s that can use a plane wave basis set such as those in VASP. Therefore, currently, they cannot reasonably be used for the calculation of having heavy atoms such as Sn [ 120 , 121 , 122 ]. The projected augmented wave (PAW) is used to combine the PBE and plane waves.…”

Section: Computational Methods To Study the Surface Properties Of The Itomentioning

confidence: 99%

The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

et al. 2022

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This review provides an analysis of the theoretical methods to study the effects of surface modification on structural properties of nanostructured indium tin oxide (ITO), mainly by organic compounds. The computational data are compared with experimental data such as X-ray diffraction (XRD), atomic force microscopy (AFM) and energy-dispersive X-ray spectroscopy (EDS) data with the focus on optoelectronic and electrocatalytic properties of the surface to investigate potential relations of these properties and applications of ITO in fields such as biosensing and electronic device fabrication. Our analysis shows that the change in optoelectronic properties of the surface is mainly due to functionalizing the surface with organic molecules and that the electrocatalytic properties vary as a function of size.

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Section: Computational Methods To Study the Surface Properties Of The Itomentioning

confidence: 99%

The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

et al. 2022

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“…The hybrid functional of the exchange correlation interac tion energy B3LYP [45] was used in the calculations. The effect of ion cores was taken into account via norm conserving pseudopotentials.…”

Section: Methodical Partmentioning

confidence: 99%

Diamond-like phases obtained from nanotubes and three-dimensional graphites

Belenkov

Greshnyakov

2015

Phys. Solid State

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The results of ab initio calculations of the structure and properties of thirteen carbon diamond like phases with atoms located in equivalent crystallographic sites have been presented. The calculations have been performed by the B3LYP GGA method. Nine of the studied phases have been obtained by linking or combining nanotubes, the other four phases have been formed from three dimensional graphites. Two new spiral phases SA3 and SA4 whose precursors are 3D graphites have been studied for the first time. For all phases, structural characteristics, sublimation energies, electron densities of states, and bulk moduli have been determined. The X ray powder diffraction patterns required for identifying new diamond like phases in synthesized carbon materials have also been calculated.

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“…Calculations were performed within the density functional theory and the approach of linear combination of atomic orbitals (MO LCAO). The hybrid functional PBE0 [13], which takes into account the contribution from nonlocal exchange (in the Hartree-Fock formalism), and non-dynamic correlations were used [14]. The calculations were carried out using the CRYSTAL17 program [15], which is designed for simulating periodic structures.…”

Section: Calculation Techniquesmentioning

confidence: 99%

Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation

Ryumshin

Chernyshev

2021

Phys. Solid State

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The crystal structure, phonon spectrum, and elastic constants of a series of rare-earth germanates (including yttrium germanate R 2 Ge 2 O 7 (R = Tb-Lu, Y)) with a tetragonal structure have been ab initio calculated within the density functional theory. The frequencies and types of fundamental vibrations and the intensities of IR and Raman modes are determined. The degrees of participation of ions in each mode are determined by analyzing the displacement vectors obtained as a result of the ab initio calculations. The calculations have been performed for the first time; there are no corresponding experimental data for the entire series of compounds (except for the IR and Raman spectra of yttrium germanate). The performed calculations made it possible to interpret and supplement the known data in the literature on IR and Raman spectra of yttrium germanate Y 2 Ge 2 O 7 .

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Hybrid exchange correlation functionals and potentials: Concept elaboration

Cited by 47 publications

References 126 publications

The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

Diamond-like phases obtained from nanotubes and three-dimensional graphites

Structure and Dynamics of a Lattice of Tetragonal Germanates R2Ge2O7 (R = Tb–Lu, Y): Ab Initio Calculation

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