Structural, electronic, and optical properties of ZrO2 from ab initio calculations (original) (raw)

Journal of Applied Physics, 2006

Abstract

Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from ab initio full-relativistic calculations, are presented. The electronic structure calculations were carried out by means of the all-electron full-potential linear augmented plane wave method, within the framework of the density functional theory and the local density approximation. The calculated carrier effective masses

HORACIO WAGNER LEITE ALVES hasn't uploaded this paper.

Let HORACIO know you want this paper to be uploaded.

Ask for this paper to be uploaded.