Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study

• Published in: Journal of alloys and compounds Vol. 620; pp. 156 - 163
• Main Authors: Thapa, Ranjit, Ghosh, Saurabh, Sinthika, S., Mathan Kumar, E., Park, Noejung
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 25.01.2015
• Subjects: Alloys; Devices; DFT; Elastic constants; Elastic properties; Electronic properties; Magnetic properties; Magnetism; Optical properties; Orbitals; Semiconductors; Vacancies; Zinc; Electronic properties; Magnetism; DFT; Elastic properties; Semiconductors; Optical properties

[Display omitted] •XO22− materials have on-site coulomb repulsion for p-electron of oxygen atoms.•The metal vacancy converts XO2 (peroxide based materials) as “d0 magnet”.•Mechanical stability and hardness of pure, Zn and O-vacant ZnO2.•Zn vacancies tune the optical properties of ZnO2, indicates app...