Phonon-Assisted Ballistic Current from First-Principles Calculations

Phonon-assisted optical absorption in silicon from first principles.

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indi...

Gallium arsenide thermal conductivity and optical phonon relaxation times from first-principles calculations

In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them to the forcedisplacement data from density functional theory calculations. Phonon dispersion is calculated from dynamical matrix constructed using the harmonic force constants and phonon relaxation times are calculated...

Phonon conduction in PbSe, PbTe, and PbTe1xSex from first-principles calculations

Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth

Sit Kerdsongpanya,1,* Olle Hellman,1,2 Bo Sun,3 Yee Kan Koh,3 Jun Lu,1 Ngo Van Nong,4 Sergei I. Simak,1 Björn Alling,1,5 and Per Eklund1,† 1Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 2Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA 3Department of Mechanical Engine...

Ammonia synthesis from first-principles calculations.

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...