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Quantitative Current-Voltage Characteristics in Molecular Junctions from First Principles
Pierre Darancet, Jonathan R. Widawsky, Hyoung Joon Choi +2
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au…
Design of Low Band Gap Double Perovskites from First Principles
Robert F. Berger, Jeffrey B. Neaton
Using density functional theory (DFT)-based calculations, we propose a family of metastable, as-yet unmade V5+ and Cr6+ double perovskite compounds with low band gaps spanning much…
Quantitative Molecular Orbital Energies within a Approximation
Sahar Sharifzadeh, Isaac Tamblyn, Peter Doak +2
Using many-body perturbation theory within the approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of…
Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
Sivan Refaely-Abramson, Sahar Sharifzadeh, Niranjan Govind +4
We present a method for obtaining outer valence quasiparticle excitation energies from a DFT-based calculation, with accuracy that is comparable to that of many-body perturbation t…
Transferable Pair Potentials for CdS and ZnS Crystals
Michael Grünwald, Phillip L. Geissler, Eran Rabani
A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem.…
Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions
J. R. Widawsky, P. Darancet, J. B. Neaton +1
We report the first concurrent determination of conductance (G) and thermopower (S) of single-molecule junctions via direct measurement of electrical and thermoelectric currents us…