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First principles calculation of ϵ-phase of solid oxygen

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dc.contributor.affiliationsFaculty of Science and Technology
dc.contributor.affiliationsUniversiti Pertahanan Nasional Malaysia (UPNM)
dc.contributor.affiliationsUniversiti Teknologi MARA (UiTM)
dc.contributor.affiliationsUniversiti Sains Islam Malaysia (USIM)
dc.contributor.authorKamaruddin K.H.en_US
dc.contributor.authorAbedin A.F.Z.en_US
dc.contributor.authorZabidi N.A.en_US
dc.contributor.authorYahya M.Z.A.en_US
dc.contributor.authorTaib M.F.M.en_US
dc.contributor.authorRosli A.N.en_US
dc.date.accessioned2024-05-28T08:31:34Z
dc.date.available2024-05-28T08:31:34Z
dc.date.issued2016
dc.description.abstractThe electronic structures of "-phase of solid oxygen (O2)4 are studied within the framework of densityfunctional theory. The intriguing molecule has been known to have magnetic properties at room temperature by applying pressure. Nevertheless, until now there was no evidence of band structure studied in the antiferromagnetic behaviour of (O2)4. We report a comparison study for spin and non-spin polarization orbital which suggests that this ferromagnetic configuration of (O2)4 could not be seen experimentally, and antiferromagnetic configuration of (O2)4 was seen at higher pressure of about 10 GPa. The antiferromagnetic state transforms into the superconducting state as the sample temperature decreases. The results can serve as a useful approximation in studying general features of the electronic structure. The (O2)4 clusters are reported in the Raman study, having significant absorption at 1516 cm-1 below infrared region.en_US
dc.description.natureFinalen_US
dc.identifier.CODENATPLB
dc.identifier.doi10.12693/APhysPolA.129.468
dc.identifier.epage471
dc.identifier.issn5874246
dc.identifier.issue4
dc.identifier.scopus2-s2.0-84971441877
dc.identifier.spage468
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84971441877&doi=10.12693%2fAPhysPolA.129.468&partnerID=40&md5=c0a44f826e56ea54fe1bb63aeabacb61
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/8989
dc.identifier.volume129
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherPolish Academy of Sciencesen_US
dc.relation.ispartofOpen Accessen_US
dc.relation.ispartofActa Physica Polonica A
dc.sourceScopus
dc.titleFirst principles calculation of ϵ-phase of solid oxygenen_US
dc.title.alternativeActa Phys Pol Aen_US
dc.title.alternativeActa Phys Pol A
dc.typeConference Paperen_US
dspace.entity.typePublication

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