Γ phonons and microscopic structure of orthorhombicKNbO3from first-principles calculations

First-principles dynamics of electrons and phonons

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-princi...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Band structure engineering of TiO2 from first-principles calculations

Structure maps for hcp metals from first-principles calculations

Ohad Levy,1,2 Gus L. W. Hart,3 and Stefano Curtarolo1,4,* 1Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, USA 2Department of Physics, NRCN, P.O. Box 9001, Beer-Sheva, Israel 3Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA 4Department of Materials and Interfaces, Weizmann ...

Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study