Critical angle for interfacial phonon scattering: Results from ab initio lattice dynamics calculations

Spin-phonon coupling in K0.8Fe1.6Se2 and KFe2Se2: Inelastic neutron scattering and ab initio phonon calculations

R. Mittal,1 M. K. Gupta,1 S. L. Chaplot,1 M. Zbiri,2 S. Rols,2 H. Schober,2,3 Y. Su,4 Th. Brueckel,4,5 and T. Wolf6 1Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India 2Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9, France 3Université Joseph Fourier, UFR de Physique, 38041, Grenoble Cedex 9, France 4Juelich Centre for Neutron Science JCNS-FRM II...

Resolution of ab initio shapes determined from small-angle scattering

Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nu...

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...

Ab initio electron mobility and polar phonon scattering in GaAs

In polar semiconductors and oxides, the long-range nature of the electron-phonon (e-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e-ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where by using the Boltzmann equation with state-depen...

Lattice dynamics of a - CO from an ab initio potential