Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Fuchs, Martin; Scheffler, Matthias

doi:10.1016/s0010-4655(98)00201-x

Cited by 1,412 publications

(706 citation statements)

References 77 publications

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“…Visualization was done with gOpenMol v2.32 [46]. Certain structures were explored using periodic calculations performed using pseudopotentials [47] and a planewave basis set with Abinit v4.2 [48,49]. Selected molecules, including cases with adjoined Au 1 clusters, were studied in a large enough super cell to isolate the molecules.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Amine-linked single-molecule circuits: systematic trends across molecular families

Hybertsen¹,

Venkataraman²,

Klare³

et al. 2008

J. Phys.: Condens. Matter

152

198

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Abstract.A comprehensive review is presented of single molecule junction conductance measurements across families of molecules measured while breaking a gold point contact in a solution of molecules with amine end groups. A theoretical framework unifies the picture for the amine-gold link bonding and the tunnel coupling through the junction using Density Functional Theory based calculations. The reproducible electrical characteristics and utility for many molecules is shown to result from the selective binding between the gold electrodes and amine link groups through a donor-acceptor bond to undercoordinated gold atoms. While the bond energy is modest, the maximum force sustained by the junction is comparable to, but less than, that required to break gold point contacts. The calculated tunnel coupling provides conductance trends for all 41 molecule measurements presented here, as well as insight into the variability of conductance due to the conformational changes within molecules with torsional degrees of freedom. The calculated trends agree to within a factor of two of the measured values for conductance ranging from 10 -7 G 0 to 10 -2 G 0 , where G 0 is the quantum of conductance (2e 2 /h).

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Section: Theoretical Methodsmentioning

confidence: 99%

Amine-linked single-molecule circuits: systematic trends across molecular families

Hybertsen¹,

Venkataraman²,

Klare³

et al. 2008

J. Phys.: Condens. Matter

152

198

View full text Add to dashboard Cite

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“…[33][34][35] We used the Fritz-Haber pseudopotentials of Ref. 36. A high cut-off of 110 Hartree ensured convergence of the plane wave basis set.…”

Section: A First-principles Calculationsmentioning

confidence: 99%

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule

et al. 2015

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We investigate lattice ordering phenomena for the heterovalent ternaries that are based on the wurtzite lattice, under the constraint that the octet rule be preserved. We show that, with the single exception of a highly symmetric twinned structure, all allowed lattice orderings can be described by a pseudospin model corresponding to the two different stackings of ABAB rows of atoms in the basal plane that occur in the P na21 and P mc21 crystal structures. First-principles calculations show that the difference in the energies of formation between these two structures is 13±3 meV/fu (formula unit) for ZnSnN2 and is an order of magnitude larger for ZnGeN2, and that for both materials the P m31 structure, which contains only octet-rule-violating tetrahedra, has a significantly higher energy of formation and a signficantly lower band gap. We predict almost random stacking and wurtzite-like x-ray diffraction spectra in the case of ZnSnN2, consistent with reported measurements. The octet-rule-preserving model of disorder proposed here predicts a band gap that for ZnSnN2 is relatively insensitive to ordering, in contrast to the prevailing model, which invokes the random placement of atoms on the cation sublattice. The violations of the octet rule in the latter model lead to significant narrowing of the band gap. The Raman and photoluminescence spectra of ZnSnN2 are interpreted in light of the ordering model developed here. The observation that ZnGeN2 orders in the P na21 structure under appropriate growth conditions is consistent with the larger difference in the energies of formation of the P na21 and P mc21 structures for this material. The ordering model presented here has important implications for the optical, electronic and lattice properties of all wurtzite-based heterovalent ternaries.

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“…Our results were obtained by using the Density Functional Theory (DFT) within the Local Density Approximation (LDA), plane-wave description of the wavefunctions and the pseudopotential method (abinit code [6]). We have used the Troullier-Martins pseudopotentials (fhi98PP code [7]), following the recipe developed by Stampfl and Van de Walle [8]. The C(Si)-terminated surfaces were described by slab supercells build up of 6(5) atomic layers and a vacuum region equivalent of 4(5) atomic layers, and the back surface was passivated by hydrogen atoms.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of the SiC (100) surfaces

Soares

Alves

2006

Braz. J. Phys.

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In this work, we present our preliminary ab initio results for the structural and electronic properties of both Si-and C-terminated SiC (100) surfaces in (2×1) and c(2×2) reconstruction patterns. Based on our results, we found that the Si-terminated surfaces are dominated by weak bonded Si-dimers, which are stabilized only at Si-rich conditions, leading to (3×2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2×2) reconstruction pattern, which consists of C 2 pairs over Si bridge sites, in agreement with experimental results.

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Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Cited by 1,412 publications

References 77 publications

Amine-linked single-molecule circuits: systematic trends across molecular families

Amine-linked single-molecule circuits: systematic trends across molecular families

Charge-neutral disorder and polytypes in heterovalent wurtzite-based ternary semiconductors: The importance of the octet rule

Structural and electronic properties of the SiC (100) surfaces

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