DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yang, Wooil | - |
dc.contributor.author | Jang, Bo Gyu | - |
dc.contributor.author | Son, Young-Woo | - |
dc.contributor.author | Jhi, Seung-Hoon | - |
dc.date.accessioned | 2023-07-11T01:43:27Z | - |
dc.date.available | 2023-07-11T01:43:27Z | - |
dc.date.created | 2022-07-26 | - |
dc.date.issued | 2022-07 | - |
dc.identifier.issn | 0953-8984 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/117902 | - |
dc.description.abstract | We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined self-consistently within the framework of density functional theory. The on-site and intersite Hubbard terms fix the errors associated with the electron self-interaction in the local and semilocal functionals. Inclusion of the intersite Hubbard terms in addition to the on-site Hubbard terms produces accurate phonon dispersion of the transition-metal oxides. Calculated Born effective charges and high-frequency dielectric constants are in good agreement with experiment. Our study provides a computationally inexpensive and accurate set of first-principles calculations for strongly-correlated materials and related phenomena. | - |
dc.language | English | - |
dc.publisher | IOP Publishing Ltd | - |
dc.relation.isPartOf | JOURNAL OF PHYSICS-CONDENSED MATTER | - |
dc.title | Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method | - |
dc.type | Article | - |
dc.identifier.doi | 10.1088/1361-648X/ac6c69 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICS-CONDENSED MATTER, v.34, no.29 | - |
dc.identifier.wosid | 000797198200001 | - |
dc.citation.number | 29 | - |
dc.citation.title | JOURNAL OF PHYSICS-CONDENSED MATTER | - |
dc.citation.volume | 34 | - |
dc.contributor.affiliatedAuthor | Yang, Wooil | - |
dc.contributor.affiliatedAuthor | Jhi, Seung-Hoon | - |
dc.identifier.scopusid | 2-s2.0-85130765475 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | INTERATOMIC FORCE-CONSTANTS | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | HEAT-CAPACITY | - |
dc.subject.keywordPlus | NICKEL-OXIDE | - |
dc.subject.keywordPlus | BAND THEORY | - |
dc.subject.keywordPlus | MNO | - |
dc.subject.keywordPlus | SCATTERING | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordPlus | PHONONS | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.subject.keywordAuthor | lattice | - |
dc.subject.keywordAuthor | antiferromagnetic | - |
dc.subject.keywordAuthor | oxides | - |
dc.subject.keywordAuthor | self-consistent | - |
dc.subject.keywordAuthor | strongly-correlated | - |
dc.subject.keywordAuthor | extended Hubbard | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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