Electronic structures, magnetism, and phonon spectra in the metallic cubic perovskite BaOsO3
DC Field | Value | Language |
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dc.contributor.author | Jung, Myung-Chul | - |
dc.contributor.author | Lee, Kwan-Woo | - |
dc.date.accessioned | 2021-09-05T06:53:51Z | - |
dc.date.available | 2021-09-05T06:53:51Z | - |
dc.date.created | 2021-06-15 | - |
dc.date.issued | 2014-07-17 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/97957 | - |
dc.description.abstract | By using ab initio calculations, we investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d(4) configuration. In BaOsO3, which shows obvious three-dimensional fermiology, a nonmagnetism is induced by a large spin-orbit coupling (SOC), which is precisely equal to an exchange splitting similar to 0.4 eV of the t(2g) manifold. However, the inclusion of on-site Coulomb repulsion as small as U-c approximate to 1.2 eV, only 1/3 of the t(2g) bandwidth, leads to the emergence of a spin-ordered moment, indicating that this system is on the verge of magnetism. In contrast to BaOsO3, our calculations suggest that the ground state of an orthorhombic CaOsO3 is a magnetically ordered state due to the reduction of the strength of SOC (about a half of that of BaOsO3) driven by the structure distortion, although the magnetization energy is only a few tenths of meV. Furthermore, in the cubic BaOsO3 and BaRuO3, our full-phonon calculations show several unstable modes, requiring further research. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.subject | HIGH-PRESSURE SYNTHESIS | - |
dc.subject | STATE | - |
dc.subject | EVOLUTION | - |
dc.title | Electronic structures, magnetism, and phonon spectra in the metallic cubic perovskite BaOsO3 | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Lee, Kwan-Woo | - |
dc.identifier.doi | 10.1103/PhysRevB.90.045120 | - |
dc.identifier.scopusid | 2-s2.0-84904799280 | - |
dc.identifier.wosid | 000339065800005 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.90, no.4 | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 90 | - |
dc.citation.number | 4 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | HIGH-PRESSURE SYNTHESIS | - |
dc.subject.keywordPlus | STATE | - |
dc.subject.keywordPlus | EVOLUTION | - |
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