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9 papers · 2 filters
Electronic energy level alignment at metal-molecule interfaces with a GW approach
Isaac Tamblyn, Pierre Darancet, Su Ying Quek +2
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benze…
Solid-to-solid phase transition from amorphous carbon to graphite nanocrystal induced by intense femtosecond x-ray pulses
J. Gaudin, J. Chalupský, M. Toufarová +22
We present the results of an experiment where amorphous carbon was irradiated by femtosecond x-ray free electron laser pulses. The 830 eV laser pulses induce a phase transition in…
Accurate and fast numerical solution of Poisson's equation for arbitrary, space-filling Voronoi polyhedra: near-field corrections revisited
Aftab Alam, Brian G. Wilson, D. D. Johnson
We present an accurate and rapid solution of Poisson's equation for space-filling, arbitrarily- shaped, convex Voronoi polyhedra (VP); the method is O(NVP), where NVP is the number…
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries
Babak Sadigh, Paul Erhart
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular fo…
High pressure transport properties of the topological insulator Bi2Se3
J. J. Hamlin, J. R. Jeffries, N. P. Butch +6
We report x-ray diffraction, electrical resistivity, and magnetoresistance measurements on Bi2Se3 under high pressure and low temperature conditions. Pressure induces profound chan…
A first-principles study of helium storage in oxides and at oxide--iron interfaces
Paul Erhart
Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties of helium in various o…