Honeycomb lattice Na2IrO3 at high pressures: A robust spin-orbit Mott insulator

Xi, Xiaoxiang; Bo, Xiangyan; Xu, X. S.; Kong, P. P.; Liu, Z.; Hong, X. G.; Jin, C. Q.; Cao, G.; Wan, Xiangang; Carr, G. L.

doi:10.1103/PhysRevB.98.125117

Title: Honeycomb lattice ${Na}_{2} {IrO}_{3}$ at high pressures: A robust spin-orbit Mott insulator

Journal Article · Mon Sep 10 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.98.125117· OSTI ID:1483240

Xi, Xiaoxiang ^[1]; Bo, Xiangyan ^[2]; Xu, X. S. ^[3]; Kong, P. P. ^[4]; Liu, Z. ^[5]; Hong, X. G. ^[6]; Jin, C. Q. ^[4]; Cao, G. ^[7]; Wan, Xiangang ^[2]; Carr, G. L. ^[8]

Nanjing Univ., Nanjing (China); Brookhaven National Lab. (BNL), Upton, NY (United States)
Nanjing Univ., Nanjing (China)
Univ. of Nebraska, Lincoln, NE (United States)
Chinese Academy of Sciences (CAS), Beijing (China)
The George Washington Univ., Washington, DC (United States)
Stony Brook Univ., Stony Brook, NY (United States); Center for High Pressure Science and Technology Advanced Research, Beijing (China)
Univ. of Colorado at Boulder, Boulder, CO (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

The honeycomb iridate Na₂IrO₃ has received much attention as a candidate to realize a quantum spin liquid state, but the nature of its insulating state remains controversial. We found that the material exhibits structural transitions at 3 and 10 GPa. The former is accompanied by 166-meV suppression of the activation gap, but the energies for the low-lying interband transitions change by less than 10 meV. This can be reconciled in a picture in which the application of high pressure barely shifts the electronic bands, but rather merely broadens them. First-principles calculations uncover a strong correlation between the band gap and the β angle of the monoclinic structure, indicating non-negligible interlayer coupling. Furthermore, these results offer clear evidence for a spin-orbit Mott insulating state in Na₂IrO₃ and are inconsistent with the quasimolecular orbital model.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: SC0012704; AC02-98CH10886; FC03-03N00144

OSTI ID:: 1483240

Alternate ID(s):: OSTI ID: 1469262

Report Number(s):: BNL-209471-2018-JAAM; PRBMDO

Journal Information:: Physical Review B, Vol. 98, Issue 12; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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