Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique

doi:10.1103/PhysRevB.94.195145

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	Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique
	Liu, Peitao 1,2,3; Reticcioli, Michele 1,2; Kim, Bongjae 1,2; Continenza, Alessandra 4; Kresse, Georg 5,6; Sarma, D. D.7; Chen, Xing-Qiu 3; Franchini, Cesare 1,2
刊名	PHYSICAL REVIEW B
	2016-11-28
卷号	94 期号:19 页码:9
ISSN号	2469-9950
DOI	10.1103/PhysRevB.94.195145
通讯作者	Franchini, Cesare(cesare.franchini@univie.ac.at)
英文摘要	We study the effects of dilute La and Rh substitutional doping on the electronic structure of the relativistic Mott insulator Sr2IrO4 using fully relativistic and magnetically noncollinear density functional theory with the inclusion of an on-site Hubbard U. To model doping effects, we have adopted the supercell approach, that allows for a realistic treatment of structural relaxations and electronic effects beyond a purely rigid band approach. Bymeans of the band unfolding technique we have computed the spectral function and constructed the effective band structure and Fermi surface (FS) in the primitive cell, which are readily comparable with available experimental data. Our calculations clearly indicate that La and Rh doping can be interpreted as effective electron and (fractional) hole doping, respectively. We found that both electron and hole doping induce an insulating-to-metal transition (IMT) but with different characteristics. In Sr2-x La-x IrO4 the IMT is accompanied by a moderate renormalization of the electronic correlation substantiated by a reduction of the effective on-site Coulomb repulsion U -J from 1.6 eV (x = 0) to 1.4 eV (metallic regime of x = 12.5%). The progressive closing of the relativistic Mott gap leads to the emergence of connected elliptical electron pockets at (pi/2, pi/2) and less intense features at X on the Fermi surface. The average ordered magnetic moment is slightly reduced upon doping, but the canted antiferromagnetic state is perturbed on the Ir-O planes located near the La atoms. The substitution of Ir with the nominally isovalent Rh is accompanied by a substantial hole transfer from the Rh site to the nearest-neighbor Ir sites. This shifts down the chemical potential, creates almost circular disconnected hole pockets in the FS, and establishes the emergence of a two-dimensional metallic state formed by conducting Rh planes intercalated by insulating Ir planes. Finally, our data indicate that hole doping causes a flipping of the in-plane net ferromagnetic moment on the Rh plane and induces a magnetic transition from the antiferromagnetic (AF)-I to the AF-II ordering.
资助项目	China Scholarship Council (CSC)-Austrian Science Fund (FWF) Scholarship Program ; FWF[I1490-N19] ; FWF-SFB ViCoM[F41] ; Indian Department of Science and Technology (DST) Project INDOX[I1490-N19]
WOS研究方向	Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000388818000003
资助机构	China Scholarship Council (CSC)-Austrian Science Fund (FWF) Scholarship Program ; FWF ; FWF-SFB ViCoM ; Indian Department of Science and Technology (DST) Project INDOX
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/123404]
专题	金属研究所_中国科学院金属研究所
通讯作者	Franchini, Cesare
作者单位	1.Univ Vienna, Fac Phys, Sensengasse 8-8, A-1090 Vienna, Austria 2.Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-8, A-1090 Vienna, Austria 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Univ Aquila, Dept Informat Engn Comp Sci & Math, Via Vetoio, I-67100 Coppito, AQ, Italy 5.Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria 6.Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria 7.Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India
推荐引用方式 GB/T 7714	Liu, Peitao,Reticcioli, Michele,Kim, Bongjae,et al. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique[J]. PHYSICAL REVIEW B,2016,94(19):9.
APA	Liu, Peitao.,Reticcioli, Michele.,Kim, Bongjae.,Continenza, Alessandra.,Kresse, Georg.,...&Franchini, Cesare.(2016).Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique.PHYSICAL REVIEW B,94(19),9.
MLA	Liu, Peitao,et al."Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique".PHYSICAL REVIEW B 94.19(2016):9.