First principles study of structural, electronic and optical properties of Pb doped SrHfO3

The structural, electronic and optical properties of Sr0.875Pb0.125HfO3 are investigated using the pseudo-potential plane wave method within the generalized gradient approximation (GGA) by first principles. The lattice constants obtained by minimization of the total energy are in agreement with the available experimental data. Dopant formation energy results show that Pb preferentially enters the Sr site in SrHfO3, which is in good agreement with experimental observations. The band structures indicate that both SrHfO3 and Sr0.875Pb0.125HfO3 are insulators. The density of states and charge density map indicate that bonding between Hf and O is mainly covalent, whereas bonding of SrHfO3 and PbHfO3 is ionic. In order to understand the optical properties of Sr0.875Pb0.125HfO3, the dielectric functions, loss function, refractive index, absorption coefficient and reflectivity are calculated for radiation up to 40 eV.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Dopant formation energy results show that Pb enters the Sr site in SrHfO3. ► The bandgap of Sr0.875Pb0.125HfO3 is slightly wider compared with SrHfO3. ► Bonding between Hf and O is covalent whereas SrHfO3 and PbHfO3 are ionic. ► O 2p states and Hf 5d states play a major role in optical transitions.