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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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

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Title
Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study
Author
Thapa, RanjitGhosh, SaurabhSinthika, S.Kumar, E. MathanPark, Noejung
Issue Date
2015-01
Publisher
ELSEVIER SCIENCE SA
Citation
JOURNAL OF ALLOYS AND COMPOUNDS, v.620, pp.156 - 163
Abstract
Using first principles method we elaborately discuss the magnetic, elastic and optical properties of pure, Zn and O vacant ZnO2. It is found that the electronic structure and band gap of ZnO2 is not sensitive to the active on-site Coulomb interaction term U-d, but found to be depending on the term U-p. The role of orbitals subject to the correlation is thus completely opposite for the case of ZnO2 in respect of ZnO. Interestingly, the Zn vacancy converts ZnO2 as "d(0) magnet''. Indeed, our analysis show that, Zn vacancy transmuted O-2(2) state into O-2(delta+2) state, indicating the partially filled pi* states are the governing reason for the d(0) magnetism. Both HSE06 and PBE0 functional confirm the same. The similar phenomena has been observed for other peroxide materials XO2 (X = Mg, Ca, Sr, Ba) studied here. Our results suggest that this class of materials can be studied further to exploit its potential in spintronic devices. Further the elastic properties have been estimated for pure ZnO2 at different pressures and for Zn and O vacant ZnO2 to know the stability of the system. Zn vacancy in ZnO2 also tunes optical properties, indicating its potential application in other areas.
URI
https://scholarworks.unist.ac.kr/handle/201301/8981
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84907863363
DOI
10.1016/j.jallcom.2014.09.118
ISSN
0925-8388
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PHY_Journal Papers
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