Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

doi:10.1088/1674-1056/ad0112

中国物理B ›› 2023, Vol. 32 ›› Issue (11): 117101-117101.doi: 10.1088/1674-1056/ad0112

所属专题： SPECIAL TOPIC — Celebrating the 100th Anniversary of Physics Discipline of Northwest University

Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

Nan Liu(刘楠)¹, Xiao-Chao Wang(王晓超)¹, and Liang Si(司良)^1,2,†

1 School of Physics, Northwest University, Xi'an 710127, China;
2 Institute of Solid State Physics, TU Wien, Vienna 1040, Austria

收稿日期:2023-09-19 修回日期:2023-10-07 接受日期:2023-10-07 出版日期:2023-10-16 发布日期:2023-11-07
通讯作者: Liang Si E-mail:siliang@nwu.edu.cn
基金资助:
Project supported by the starting funds from Northwest University. We thank Paul Worm and Karsten Held for fruitful discussion and support of computational resources. Calculations have been mainly done on the Vienna Scientific Clusters (VSC) and supercomputer at the School of Physics of Northwest University.

Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

Nan Liu(刘楠)¹, Xiao-Chao Wang(王晓超)¹, and Liang Si(司良)^1,2,†

1 School of Physics, Northwest University, Xi'an 710127, China;
2 Institute of Solid State Physics, TU Wien, Vienna 1040, Austria

Received:2023-09-19 Revised:2023-10-07 Accepted:2023-10-07 Online:2023-10-16 Published:2023-11-07
Contact: Liang Si E-mail:siliang@nwu.edu.cn
Supported by:
Project supported by the starting funds from Northwest University. We thank Paul Worm and Karsten Held for fruitful discussion and support of computational resources. Calculations have been mainly done on the Vienna Scientific Clusters (VSC) and supercomputer at the School of Physics of Northwest University.

摘要/Abstract

摘要： By employing a combined approach of density-functional theory (DFT) and dynamical mean-field theory (DMFT) calculations, we examine the structural, electronic, and magnetic characteristics of two distinct strontium ruthenates: Sr₂RuO₄, an unconventional superconductor, and the correlated metal SrRuO₃, both at 50% Fe-doping level. In both Sr₂Fe_0.5Ru_0.5O₄ and SrFe_0.5Ru_0.5O₃, the original ruthenium (Ru) and the dopant iron (Fe) atoms adopt 3-dimensional and 2-dimensional G-type structures, respectively. The hybridization between Fe-3d and Ru-4d is comparatively weaker than in other double perovskite systems. The interplay between strong correlations and reduced itinerancy results in significant spin splitting at Fe and Ru sites. Consequently, a charge transfer process, along with the super-exchange effect, leads to antiferromagnetically coupled Fe³⁺ and Ru⁵⁺ ions and establishes a semiconducting ferrimagnetic order. Subsequent DMFT calculations demonstrate the persistence of the ferrimagnetic order even at room temperature (300 K). These findings align with prior reports on SrFe_0.5Ru_0.5O₃, thus reinforcing the notion that 3d-4d transition metal oxides hold considerable promise as candidates for high-performance spintronic devices, such as spin-valve sensors and spintronic giant magnetoresistance devices.

关键词: first-principles calculations, double perovskites, correlation effects, dynamical mean-field theory

Abstract: By employing a combined approach of density-functional theory (DFT) and dynamical mean-field theory (DMFT) calculations, we examine the structural, electronic, and magnetic characteristics of two distinct strontium ruthenates: Sr₂RuO₄, an unconventional superconductor, and the correlated metal SrRuO₃, both at 50% Fe-doping level. In both Sr₂Fe_0.5Ru_0.5O₄ and SrFe_0.5Ru_0.5O₃, the original ruthenium (Ru) and the dopant iron (Fe) atoms adopt 3-dimensional and 2-dimensional G-type structures, respectively. The hybridization between Fe-3d and Ru-4d is comparatively weaker than in other double perovskite systems. The interplay between strong correlations and reduced itinerancy results in significant spin splitting at Fe and Ru sites. Consequently, a charge transfer process, along with the super-exchange effect, leads to antiferromagnetically coupled Fe³⁺ and Ru⁵⁺ ions and establishes a semiconducting ferrimagnetic order. Subsequent DMFT calculations demonstrate the persistence of the ferrimagnetic order even at room temperature (300 K). These findings align with prior reports on SrFe_0.5Ru_0.5O₃, thus reinforcing the notion that 3d-4d transition metal oxides hold considerable promise as candidates for high-performance spintronic devices, such as spin-valve sensors and spintronic giant magnetoresistance devices.

Key words: first-principles calculations, double perovskites, correlation effects, dynamical mean-field theory

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.27.+a (Strongly correlated electron systems; heavy fermions) 74.25.Ha (Magnetic properties including vortex structures and related phenomena) 75.50.Gg (Ferrimagnetics)

Nan Liu(刘楠), Xiao-Chao Wang(王晓超), and Liang Si(司良). Structural, electronic and magnetic properties of Fe-doped strontium ruthenates[J]. 中国物理B, 2023, 32(11): 117101-117101.

Nan Liu(刘楠), Xiao-Chao Wang(王晓超), and Liang Si(司良). Structural, electronic and magnetic properties of Fe-doped strontium ruthenates[J]. Chin. Phys. B, 2023, 32(11): 117101-117101.

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Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

Structural, electronic and magnetic properties of Fe-doped strontium ruthenates

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