Electronic properties and stability criteria of rhombohedral HCoO2

Abstract

In this work density functional theory within the frame work of local density and gernalized gradient approximation have carried out to investigate the structural, electronic, elastic, mechanical and phonon properties of cobalt oxy-hydroxide (HCoO2). The Hubbard U corrections are included to correctly predict the essential properties of this compound. Optimized structural parameters and electronic band structure have very good agreement with available experimental and other theoretical data. The calculated phonon dispersion curves and elastic constants respectively reveal the dynamical and mechanical stability of this compound at normal conditions. Hubbard U parameter also used to calculate electronic band structure, which significantly improves the band structure of this compound.