Ab initio analysis of electron-phonon coupling in molecular devices.

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga2O3 crystal

Relation between ab initio molecular dynamics and electron- phonon interactions formalisms

Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)

In this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled BN, AlN and GaN nanotubes.The electron-electron interactions were expressed within the local density approximation (LDA). Wehave also obtained the Phonon dispersion and elastic constants of these nanotubes using the densityf...

Role of inelastic electron–phonon scattering in electron transport through ultra-scaled amorphous phase change material nanostructures

The electron transport through ultra-scaled amorphous phase change material (PCM) GeTe is investigated by using ab initio molecular dynamics, density functional theory, and non-equilibrium Green’s function, and the inelastic electron–phonon scattering is accounted for by using the Born approximation. It is shown that, in ultra-scaled PCM device with 6 nm channel length, <4 % of the energy carri...

Thermal excitation of d band electrons in Au: implications for laser-induced phase transformations

The temperature dependences of the electron heat capacity and the electron-phonon coupling factor are investigated for Au based on the electron density of states obtained from ab initio electronic structure calculations. Thermal excitation of d band electrons leads to a significant (up to an order of magnitude) increase in the electronphonon coupling factor and makes a considerable contribution...