TiC lattice dynamics from ab initio calculations

Ultrafast Hot Carrier Dynamics in Materials from Ab Initio Calculations

!!!!!How does an excited electron lose its energy? This problem is central in fields ranging from condensed matter physics to electrical engineering and energy. We developed and applied calculations to study the dynamics of out-of-equilibrium charge carriers – also known as hot carriers (HCs) – in semiconductors and metals [1–3]. We present ab initio calculations of electron-phonon, electron-el...

Lattice dynamics of a - CO from an ab initio potential

Ab initio calculations of the lattice dynamics of boron nitride nanotubes

We present an extensive first-principles study of the phonons in boron nitride nanotubes using density functional perturbation theory in the local density approximation. Based on the nonsymmorphic rod-group symmetry of the tubes, the Ramanand infrared-active modes at the G point of the one-dimensional Brillouin zone are evaluated. For zigzag and chiral nanotubes, the set of infrared-active mode...

Ab initio molecular dynamics calculations of ion hydration free energies.

We apply ab initio molecular dynamics (AIMD) methods in conjunction with the thermodynamic integration or "lambda-path" technique to compute the intrinsic hydration free energies of Li(+), Cl(-), and Ag(+) ions. Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential (phi) contributio...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...