Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates
文献类型：期刊论文
| 作者 | Liu, Peitao1,4,5; Kim, Bongjae1,3,5; Chen, Xing-Qiu4; Sarma, D. D.2; Kresse, Georg1,5; Franchini, Cesare1,5 |
| 刊名 | PHYSICAL REVIEW MATERIALS
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000440417500007 |
| 出版者 | AMER PHYSICAL SOC |
| 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 |
| 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.Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India 3.Kunsan Natl Univ, Dept Phys, Gunsan 54150, South Korea 4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 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. |
入库方式： OAI收割
来源：金属研究所
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