Sublattice mixing in Cs₂AgInCl₆ for enhanced optical properties from first-principles

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

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

Electronic properties of oligoacenes from first principles

We present the electronic band structures and dielectric tensors for a series of crystalline linear oligoacenes—i.e., naphthalene, anthracene, tetracene, and pentacene—calculated within the density functional framework. The band dispersions, the effective charge carrier masses, and the optical response are discussed as a function of the oligomer length compared to previously reported calculatio...

Superconducting properties of MgB2 from first principles.

Solid MgB(2) has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, we obtain the transition temperature, the gaps, ...