Optical activity of solids from first principles

Lattice dynamics of anharmonic solids from first principles

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. Very good agreement with experimental data is found when using density functional theory that includes Tkatchenko-Scheffler pair-wise dispersion interactions. Furthermore, we show that for these polymorphs the theoretical results are only weakly affected by ma...

Optical properties of calcium under pressure from first-principles calculations

Ion Errea,1,2,3,* Bruno Rousseau,2,3,† Asier Eiguren,1,2 and Aitor Bergara1,2,3 1Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 644 Postakutxatila, 48080 Bilbao, Basque Country, Spain 2Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 4, 20018 Donostia, Basque Country, Spain 3Centro de Fı́sica de Materi...

Optical Properties of Materials Calculated from First Principles Theory

Optical conductivity of hydrogenated graphene from first principles

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave metho...