Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)

Zhang, Wenjun1; Wu, Jiansheng2,3,4

2023-04-01

10.1088/2053-1591/acc997

MATERIALS RESEARCH EXPRESS   Impact Factor & Quartile

2053-1591

The group-V transition metal dichalcogenides (TMD) have attracted a lot of research due to their unique structures and rich physical properties. In these materials, charge density waves (CDW) are still the subject worthy of in-depth research despite being a popular issue. Based on first principles, the stacking effect of the T- MX2 (M = Nb, Ta and X = S, Se) CDW phase are comprehensively explored, with the interplay of correlation effect and magnetic order. Without correlation effect, T- MX2 with one specific stacking order (AA_AC_AA) is most structurally stable and leads to a natural band insulator due to interlayer dimerization. In contrast, same materials with the other stacking orders (AA_AB_AA, AA, AB, AC) are metallic phase. In the presence of correlation effect, whether the systems are insulators or metal highly depends on the magnetic order. AA_AC_AA stacking T- MX2 with antiferromagnetic order end up with band insulator. T- MX2 with AA, AB, AC stacking are metal even in the presence of correlation effect, but with magnetic order, they become Mott insulator. The complication is that AA_AB_AA stacking is located at the intersection of the band insulator and Mott insulator. From this article, we can see T-MX2 with different stacking structure with/without correlation effect and magnetic order show different phases. We outline a rich landscape and systematically explain the causes of the insulating characteristic of the CDW phase and emphasizes the critical role of correlation effect and magnetic order, extending the underlying mechanism of metal-insulation transitions that previously relied only on Mott localization as a driving force.

density functional calculation charge density wave transition metal dichalcogenide stacking effect phase transition

SCI

English

First ; Corresponding

Natural Science Foundation of Guangdong Province["2017B030308003","2019B121203002"] ; Science, Technology and Innovation Commission of Shenzhen Municipality["KYTDPT20181011104202253","JCYJ20170412152620376"]

Materials Science

Materials Science, Multidisciplinary

WOS:000970055100001

IOP Publishing Ltd

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China
3.Int Quantum Acad, Shenzhen 518048, Peoples R China
4.Guangdong Prov Key Lab Quantum Sci & Engn, Shenzhen 518055, Peoples R China

Zhang, Wenjun,Wu, Jiansheng. Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)[J]. MATERIALS RESEARCH EXPRESS,2023,10(4).

Zhang, Wenjun,&Wu, Jiansheng.(2023).Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se).MATERIALS RESEARCH EXPRESS,10(4).

Zhang, Wenjun,et al."Stacking order and driving forces in the layered charge density wave phase of 1T-MX2 (M = Nb, Ta and X = S, Se)".MATERIALS RESEARCH EXPRESS 10.4(2023).