Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | 조준형 | - |
dc.date.accessioned | 2019-12-04T01:04:04Z | - |
dc.date.available | 2019-12-04T01:04:04Z | - |
dc.date.issued | 2018-01 | - |
dc.identifier.citation | PHYSICAL REVIEW B, v. 97, no. 4, Article no. 041413 | en_US |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.issn | 2469-9969 | - |
dc.identifier.uri | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.041413 | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/116956 | - |
dc.description.abstract | Two-dimensional layered transition-metal-dichalcogenide (TMDC) materials often exhibit exotic quantum phases due to the delicate coupling and competitions of charge, lattice, orbital, and spin degrees of freedom. Surprisingly, we here present, based on first-principles density-functional theory calculations, the incorporation of all such degrees of freedom in a charge density wave (CDW) of monolayer (ML) TMDC 1T-TaS2. We reveal that this CDW accompanying the lattice distortion to the "David-star" (DS) superstructure constituted of one cental, six nearest-neighbor, and six next-nearest-neighbor Ta atoms is driven by the formation of quasimolecular orbitals due to a strong hybridization of Ta t(2g) orbitals. The resulting weakly overlapped nonbonding orbitals between the DS clusters form a narrow half-filled band at the middle of the CDW gap, leading to the Stoner-type magnetic instability caused by an intramolecular exchange interaction. It is thus demonstrated that the Stoner parameter I corresponding to the effective on-site Coulomb interaction U opens a Mott gap. Our finding of the intricate charge-lattice-orbital-spin coupling in ML 1T-TaS2 provides a framework for the exploration of various CDW phases observed in few-layer or bulk 1T-TaS2. | en_US |
dc.description.sponsorship | This Rapid Communication was supported by National Research Foundation of Korea (NRF) grant funded by the Korean Government (Grants No. 2015R1A2A2A01003248 and No. 2015M3D1A1070609). Z.Z. was supported by National Natural Science Foundation of China (Grants No. 11634011 and No. 61434002). The calculations were performed by the KISTI Supercomputing Center through the Strategic Support Program (Program No. KSC-2016-C3-0059) for the supercomputing application research. | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | AMER PHYSICAL SOC | en_US |
dc.subject | TRANSITION-METAL DICHALCOGENIDES | en_US |
dc.subject | FERMI-SURFACE | en_US |
dc.subject | STATE | en_US |
dc.subject | SUPERCONDUCTIVITY | en_US |
dc.subject | LOCALIZATION | en_US |
dc.subject | NBSE2 | en_US |
dc.subject | ORDER | en_US |
dc.title | Coupling of charge, lattice, orbital, and spin degrees of freedom in charge density waves in 1T-TaS2 | en_US |
dc.type | Article | en_US |
dc.relation.no | 4 | - |
dc.relation.volume | 97 | - |
dc.identifier.doi | 10.1103/PhysRevB.97.041413 | - |
dc.relation.page | 41413-41413 | - |
dc.relation.journal | PHYSICAL REVIEW B | - |
dc.contributor.googleauthor | Yi, Seho | - |
dc.contributor.googleauthor | Zhang, Zhenyu | - |
dc.contributor.googleauthor | Cho, Jun-Hyung | - |
dc.relation.code | 2018003681 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF NATURAL SCIENCES[S] | - |
dc.sector.department | DEPARTMENT OF PHYSICS | - |
dc.identifier.pid | chojh | - |
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