Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates

doi:10.1103/PhysRevMaterials.2.075003

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	Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates
	Liu, Peitao 1,2,5; Kim, Bongjae 1,3,5; Chen, Xing-Qiu 2; Sarma, D. D.4; Kresse, Georg 1,5; Franchini, Cesare 1,5
刊名	PHYSICAL REVIEW MATERIALS
	2018-07-31
卷号	2 期号:7 页码:13
ISSN号	2475-9953
DOI	10.1103/PhysRevMaterials.2.075003
通讯作者	Liu, Peitao(peitao.liu@univie.ac.at)
英文摘要	We 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.
资助项目	Austrian 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研究方向	Materials Science
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000440417500007
资助机构	Austrian Science Fund (FWF) within the SFB ViCoM ; DST (Indian Department of Science and Technology)-FWF project INDOX ; National Science Fund for Distinguished Young Scholars
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/128800]
专题	金属研究所_中国科学院金属研究所
通讯作者	Liu, Peitao
作者单位	1.Univ Vienna, Fac Phys, Sensengasse 8, A-1090 Vienna, Austria 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 3.Kunsan Natl Univ, Dept Phys, Gunsan 54150, South Korea 4.Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India 5.Ctr Computat Mat Sci, Sensengasse 8, A-1090 Vienna, Austria
推荐引用方式 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.