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Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates
Liu, Peitao1,2,3; Kim, Bongjae1,2,4; Chen, Xing-Qiu3; Sarma, D. D.5; Kresse, Georg1,2; Franchini, Cesare1,2
Corresponding AuthorLiu, Peitao(peitao.liu@univie.ac.at)
2018-07-31
Source PublicationPHYSICAL REVIEW MATERIALS
ISSN2475-9953
Volume2Issue:7Pages:13
AbstractWe study the optical properties of the Ruddlesden-Popper series of iridates Sr(n+1)Ir(n)O3(n+1) (n = 1, 2, and infinity) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle (QP) energies and screened interactions W are obtained by the G W approximation including spin-orbit coupling. The computed optical conductivity spectra show strong excitonic effects and reproduce very well the experimentally observed double-peak structure, in particular for the spin-orbital Mott insulators Sr-2 IrO4 and Sr3Ir2O7. However, G W does not account well for the correlated metallic state of SrIrO3 owing to a much too small band renormalization, and this affects the overall quality of the optical conductivity. Our analysis describes well the progressive redshift of the main optical peaks as a function of dimensionality (n), which is correlated with the gradual decrease of the electronic correlation (quantified by the constrained random phase approximation) towards the metallic n = infinity limit. We have also assessed the quality of a computationally cheaper BSE approach that is based on a model dielectric function and conducted on top of DFT+U one-electron energies. Unfortunately, this model BSE approach does not accurately reproduce the outcome of the full GW+BSE method and leads to larger deviations to the measured spectra.
Funding OrganizationAustrian Science Fund (FWF) within the SFB ViCoM ; DST (Indian Department of Science and Technology)-FWF project INDOX ; National Science Fund for Distinguished Young Scholars
DOI10.1103/PhysRevMaterials.2.075003
Indexed BySCI
Language英语
Funding ProjectAustrian Science Fund (FWF) within the SFB ViCoM[F41] ; DST (Indian Department of Science and Technology)-FWF project INDOX[I1490-N19] ; National Science Fund for Distinguished Young Scholars[51725103]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000440417500007
PublisherAMER PHYSICAL SOC
Citation statistics
Cited Times:32[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/128801
Collection中国科学院金属研究所
Corresponding AuthorLiu, Peitao
Affiliation1.Univ Vienna, Fac Phys, Sensengasse 8, A-1090 Vienna, Austria
2.Ctr Computat Mat Sci, Sensengasse 8, A-1090 Vienna, Austria
3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
4.Kunsan Natl Univ, Dept Phys, Gunsan 54150, South Korea
5.Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India
Recommended Citation
GB/T 7714
Liu, Peitao,Kim, Bongjae,Chen, Xing-Qiu,et al. Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates[J]. PHYSICAL REVIEW MATERIALS,2018,2(7):13.
APA Liu, Peitao,Kim, Bongjae,Chen, Xing-Qiu,Sarma, D. D.,Kresse, Georg,&Franchini, Cesare.(2018).Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates.PHYSICAL REVIEW MATERIALS,2(7),13.
MLA Liu, Peitao,et al."Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates".PHYSICAL REVIEW MATERIALS 2.7(2018):13.
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