Lattice constant in nonstoichiometric uranium dioxide from first principles

First - principles investigation of uranium monochalcogenidesA

Understanding correlations in vanadium dioxide from first principles.

Vanadium dioxide is a prototype material for the discussion of correlation effects in solids. First-principles density-functional theory does not describe the metal-insulator transition, whereas strongly correlated models reproduce the main features. Here we present a parameter-free GW calculation of VO2 and show that the correlation effects in the band structure of both the metallic and the in...

FIRST PRINCIPLES COMPUTATIONS Properties of amorphous and crystalline titanium dioxide from first principles

We used first-principles methods to generate amorphous TiO2 (a-TiO2) models and our simulations lead to chemically ordered amorphous networks. We analyzed the structural, electronic, and optical properties of the resulting structures and compared with crystalline phases. We propose that two peaks found in the Ti–Ti pair correlation correspond to edge-sharing and corner-sharing Ti–Ti pairs. Resu...

Tunability of High-dielectric-constant Materials from First Principles

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

Lattice dielectric response of CdCu3Ti4O12 and CaCu3Ti4O12 from first principles

Structural, vibrational, and lattice dielectric properties of CdCu3Ti4O12 are studied using the densityfunctional theory within the local spin-density approximation, and the results are compared with those computed previously for CaCu3Ti4O12 . Replacing Ca with Cd is found to leave many calculated quantities largely unaltered, although significant differences do emerge in zone-center optical ph...