First-principles computation of material properties: the ABINIT software project

Gonze, Xavier; Beuken, Jean-Michel; Caracas, Razvan; Detraux, F; Fuchs, Martin; Rignanese, Gian‐Marco; Sindic, Luc; Verstraete, Matthieu J.; Zérah, G.; Jollet, F.; Torrent, Marc; Roy, Anindya; Mikami, Masayoshi; Ghosez, Philippe; Raty, Jean Yves; Allan, D. C.

doi:10.1016/s0927-0256(02)00325-7

Cited by 2,998 publications

(1,581 citation statements)

References 67 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

show abstract

“…Our first-principles calculations are based on the density functional theory (DFT) as implemented in ABINIT code [10][11][12] . Bloch wave functions of electrons are expanded in the plane wave basis truncated with a cut-off energy of 60 Hartree, and are sampled on an 8 × 8 × 8 grid of k-points in the first Brillouin zone.…”

Section: A First-principles Methodsmentioning

confidence: 99%

Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian

et al. 2016

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We present a semi-empirical effective Hamiltonian to capture effects of disorder associated with Ba and Sr cations occupying A sites in (BaxSr1−x)TiO3 on its ferroelectric phase transition. Averaging between the parameters of first-principles effective Hamiltonians of end members BaTiO3 and SrTiO3, we include a term with an empirical parameter to capture the local polarization and strains arising from the difference between ionic radii of Ba and Sr. Using mixed-space molecular dynamics of the effective Hamiltonian, we determine T -dependent ferroelectric phase transitions in (BaxSr1−x)TiO3 which are in good agreement with experiment. Our scheme of determination of semi-empirical parameters in effective Hamiltonian should be applicable to other perovskite-type ferroelectric solid solutions.

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“…The DFT semirelativistic calculations included the generalized gradient approximation (GGA) [31], and were performed with the ABINIT [32] package using…”

Section: Theoretical Methodologymentioning

confidence: 99%

Enhanced electron-phonon coupling at the Au/Mo(112) surface

et al. 2012

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First-principles computation of material properties: the ABINIT software project

Cited by 2,998 publications

References 67 publications

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

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

Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian

Enhanced electron-phonon coupling at the Au/Mo(112) surface

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First-principles computation of material properties: the ABINIT software project

Cited by 2,998 publications

References 67 publications

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

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

Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO3 with a Semi-Empirical Effective Hamiltonian

Enhanced electron-phonon coupling at the Au/Mo(112) surface

Contact Info

Product

Resources

About

Molecular Dynamics Simulations of Chemically Disordered Ferroelectric (Ba,Sr)TiO₃ with a Semi-Empirical Effective Hamiltonian