Structure and electronic properties of the surface of alkali metal peroxides

Computational modelling of inorganic solids

“…The work on the alkali metal oxides is continued in a further paper by this group 53 in which they use GGA in CRYSTAL09 [8][9][10] and the quasi-harmonic model to explore the temperature dependence of thermodynamic properties. These researchers also report 54 a study on the surfaces of alkali metal peroxides. Burton and van de Walle 55 have used DFT calculations in VASP 5 and the expanded cluster technique to study the phase diagram for the suboxide a-TiO x (0 o x o 0.5).…”