This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for prediction of lattice constants and band gaps using a set 40 simple binary semiconductors. An extensive analysis both basis relativistic effects is given. Results are compared with established pure functionals. For constants, HSE outperforms local spin-density approximation (LSDA) mean absolute error (MAE) 0.037 A vs 0.047 LSDA. this specific test set, all functionals tested produce MAEs...

We present a comprehensive theoretical study of the electronic properties and relative stabilities edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, lactone, ketone, ether groups. Using screened exchange density functional theory, we show that these oxidized ribbons are more stable than hydrogen-terminated nanoribbons except for case etheric configurations maintain spin-polarized ground state with antiferromagnetic ordering localized at edges,...

Machine-learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery for battery applications, this work, we develop a tool ( http://se.cmich.edu/batteries ) based on ML models predict voltages electrode metal-ion batteries. To end, use deep neural network, support vector machine, kernel ridge regression as algorithms combination with taken from Materials Project database,...

We present theoretical evidence, based on total-energy first-principles calculations, of the existence spin-polarized states well localized at and extended along edges bare zigzag boron nitride nanoribbons. Our calculations predict that all magnetic configurations studied in this work are thermally accessible room temperature an energy gap. In particular, we show high spin state, with a moment 1 μB each edge atom, presents rich spectrum electronic behaviors as it can be controlled by...

We assess the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for calculation of spin-orbit (SO) splittings and energy band gaps. have employed a set 23 semiconductors with available experimental data, including group IV elements, III-V, II-VI, IB-VII compounds. The interaction is included in calculations using relativistic effective core potentials within second-variation approximation. HSE errrors are similar to those obtained previously without SO weighted average...

We have studied the electronic properties and relative stability of biphenylene sheet composed alternating eight-, six- four-carbon rings its one-dimensional derivatives including ribbons tubes different widths morphologies by means density functional theory calculations. The two-dimensional presents a metallic character that is also present in planar strips with zigzag-type edges. Armchair-edged develop band gap decreases monotonically ribbon width. narrowest armchair strip considered here...

We analyze the relevance of finite-size effects to electronic structure long graphene nanoribbons using a divide and conquer density functional approach. find that for hydrogen terminated nanoribbons, most physical features appearing in states an infinite nanoribbon are recovered at length $40\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. Nevertheless, even longest systems considered ($72\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$ long) pronounced edge appear vicinity Fermi energy. The weight these...

Over the last several years, low-dimensional graphene derivatives, such as carbon nanotubes and nanoribbons, have played a central role in pursuit of plausible carbon-based nanotechnology. Their electronic properties can be either metallic or semiconducting depending purely on morphology, but predicting their behavior has proven challenging. The combination experimental efforts with modeling these nanometer-scale structures been instrumental gaining insight into physical chemical processes...

We have investigated the stability, maximum intercalation capacity, and voltage profile of alkali metal intercalated hexagonal BC3 (MxBC3), for 0 < x ≤ 2 M = Li, Na, K. Our calculations, based on dispersion-corrected density functional theory, show that these compounds are stable with respect to their bulk counterparts. Moreover, we found among all MxBC3 considered, capacity corresponds an value 1.5, 1, 1.5 K, respectively. These values associated large gravimetric capacities 572 mA h/g Na...

Significance Self-interaction error has long been identified as one of the limitations practical density functional approximations. This originates in inability approximate functionals to exactly cancel self-Coulomb and self-exchange–correlation for all one-electron densities. can be subtracted from an on orbital-by-orbital basis, improving description stretched bonds. In this work, we show that, by explicitly removing self-interaction error, hydrogen bond binding energies water are also...

All four isotropic contributions to the NMR fluorine−fluorine coupling constants (Fermi contact, FC, spin-dipolar, SD, paramagnetic spin−orbit, PSO, and diamagnetic DSO) have been calculated for 2,6-difluoropyridine, 2,4,6-trifluoropyridine, perfluoropyridine, 2-Br-3,4,5,6,7,8-hexafluoroquinoline by means of density functional theory in combination with rather modest 6-311G** basis set. Experimental values ranging from −20.3 +45.8 Hz are semiquantitatively reproduced three- seven-bond...

We have studied the adsorption of Li atoms at hollow sites graphene nanoribbons (zigzag and armchair), graphene, fullerenes by means density functional theory calculations including local semilocal functionals. The binding energy a atom on armchair [of about 1.70 eV for spin approximation (LSDA) 1.20 Perdew–Burke–Ernzerhof (PBE)] is comparable to corresponding value in (1.55 1.04 LSDA PBE, respectively). Notably, interaction between zigzag much stronger. edges 50% stronger than functionals...

Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), applied in conjunction with local spin approximation (LSDA), improves description properties, but overall, this improvement is limited. Here, we propose a modification PZSIC that uses an iso-orbital indicator identify regions where SICs should be applied. Using...

Substituent effects for 2J(F,F) couplings in aliphatic and olefinic CF2 moieties 3J(F,F) fluorinated derivatives of ethylene were studied using both high level ab initio DFT/B3LYP calculations. Where possible, J variations have been compared with experimental values. In general, the SOPPA (second-order polarization propagator approximation) methodology matches absolute values reasonably well, whereas approach performs poorly describing couplings. Fortunately, substituent DFT are notably...

We generalize the treatment of electronic spin degrees freedom in density functional calculations to case where vector variables employed definition energy can vary any direction space. The expression for generalized exchange-correlation potential matrix elements is derived general functionals which among their ingredients include electron density, its gradient and Laplacian, kinetic nonlocal Hartree-Fock-type exchange. present on planar Cr clusters that exhibit ground states with...

The structural properties and thermochemistry of UF6 UF5 have been investigated using both Hartree-Fock density functional theory (DFT) approximations. Within the latter approach, local spin-density approximation, generalized gradient hybrid functionals were considered. To describe uranium atom we employed small-core (60 electrons) large-core (78 relativistic effective core potentials (RECPs), as well all-electron approximation based on two-component third-order Douglas-Kroll-Hess...

We present a density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. utilize recently developed exchange-correlation functionals set 21 tubes that includes large and chiral The novel TPSSh meta-generalized gradient approximation hybrid accurately reproduces excitations with mean absolute errors 0.024 0.065 eV for first second transitions, respectively. also report predictions higher order transitions.

We present a detailed study of the work function pristine and doped single-walled carbon nanotubes (SWCNTs) using novel screened exchange hybrid density functional. find that SWCNTs with diameters larger than 0.9 nm tend asymptotically smoothly to graphene limit 4.6 eV. On other hand, narrow tubes exhibits strong dependence on their diameter chiral angle. Boron or nitrogen doping, concentrations from 1% 2%, not only changes electronic behavior by introducing new states around Fermi level,...

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTThrough-Bond and Through-Space JFF Spin−Spin Coupling in Peridifluoronaphthalenes: Accurate DFT Evaluation of the Four ContributionsJuan E. Peralta, Verónica Barone, Rubén H. Contreras, Daniel G. Zaccari, James P. SnyderView Author Information Departamento de Física, FCEyN Universidad Buenos Aires, Argentina Química y FCEF-QyN Nacional Río Cuarto, Department Chemistry, Emory University Atlanta, Georgia 30322 Cite this: J. Am. Chem. Soc. 2001,...

We present a comparison between the screened hybrid density functional theory of Heyd, Scuseria, and Enzerhof (HSE06) high-resolution photoemission (PES) measurement on single crystal UO(2). Angle-resolved data show slight dispersion in f-orbital derived bands good agreement with HSE band structure. The effect spin-orbit coupling gap has also been calculated found to be negligible.