Structural and magnetic properties of 
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 transition metal oxide chains on the (001) surfaces of Ir and Pt

Schmitt, Martin; Park, Chong H.; Weber, Paula M.; Jäger, Andreas; Kemmer, Jeannette; Vogt, Matthias; Bode, Matthias

doi:10.1103/physrevb.100.054431

Cited by 6 publications

(8 citation statements)

References 48 publications

(67 reference statements)

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“…Weak antiferromagnetic (AFM) coupling is found along MnO 2 and CoO 2 on Ir(100) [25] and CoO 2 on Rh(553) [28], FeO 2 /Ir(100) is ferromagnetic (FM) and the Ni spin moment in NiO 2 /Ir(100) is quenched [25]. A long-range chiral non-collinear modulation is also observed along MnO 2 /Pt(100) using scanning tunneling microscopy [27]. Substrate-mediated RKKY exchange promotes additional lateral interactions between the MnO 2 /Ir(100) chains, which are also non-collinear and chiral [29].…”

Section: Introductionmentioning

confidence: 92%

“…Low-energy electron diffraction [LEED-I(V)] shows that the Ir atoms below the chain are lifted to leave room for the X atoms, which are not coplanar with the oxygens [25,26]. Pt(100) can serve as growth template as well [26,27]. DFT+U calculations in the literature have used a low value U − J = 1.5 eV for these systems on the premise that the interactions within the X(d) orbital are heavily screened by the metal substrate [25,27].…”

Section: Introductionmentioning

confidence: 99%

“…Pt(100) can serve as growth template as well [26,27]. DFT+U calculations in the literature have used a low value U − J = 1.5 eV for these systems on the premise that the interactions within the X(d) orbital are heavily screened by the metal substrate [25,27]. Weak antiferromagnetic (AFM) coupling is found along MnO 2 and CoO 2 on Ir(100) [25] and CoO 2 on Rh(553) [28], FeO 2 /Ir(100) is ferromagnetic (FM) and the Ni spin moment in NiO 2 /Ir(100) is quenched [25].…”

Section: Introductionmentioning

confidence: 99%

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Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

Goikoetxea¹,

Friedrich²,

Bihlmayer³

et al. 2022

Preprint

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We use the constrained random phase approximation (cRPA) method to calculate the Hubbard U parameter in four one-dimensional magnetic transition metal atom oxides of composition XO2 (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the expected screening of the oxide, i.e., a significant reduction of the U value by the presence of the metal substrate, we find a strong dependence on the electronic configuration (multiplet) of the X(d) orbital. Each particular electronic configuration attained by atom X is dictated by the O ligands, as well as by the charge transfer and hybridization with the Ir(100) substrate. We find that MnO2 and NiO2 chains exhibit two different screening regimes, while the case of CoO2 is somewhere in between. The electronic structure of the MnO2 chain remains almost unchanged upon adsorption. Therefore, in this regime, the additional screening is predominantly generated by the electrons of the neighboring metal surface atoms. The screening strength for NiO2/Ir(100) is found to depend on the Ni(d) configuration in the adsorbed state. The case of FeO2 shows an exceptional behavior, as it is the only insulating system in the absence of metallic substrate and, thus, it has the largest U value. However, this value is significantly reduced by the two mentioned screening effects after adsorption.

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Section: Introductionmentioning

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

Goikoetxea¹,

Friedrich²,

Bihlmayer³

et al. 2022

Preprint

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show abstract

“…Although various experimental techniques exist to synthesize and characterize metal-oxide nanostructures, it has been challenging to employ them for building quasi-one-dimensional systems . Indeed, one of the most recent experimental realizations in this direction was accomplished by Fesler et al, where using quantitative low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT), studied the structural and magnetic properties of self-organized 1D transition metal-oxide wires. , Schmitt and co-workers examined 3 d metal-oxide chains supported on the (001) Ir and Pt substrates, employing spin-averaged scanning tunneling microscopy (STM) and spin-polarized (SP) STM …”

Section: Introductionmentioning

confidence: 99%

“…58,59 Schmitt and co-workers examined 3d metal-oxide chains supported on the (001) Ir and Pt substrates, employing spin-averaged scanning tunneling microscopy (STM) and spinpolarized (SP) STM. 60 In this context, studies concerning supported metallic nanowires focused on the mechanisms of controlling or tailoring their atomic structure, and then, their physical and chemical properties are appealing. Nonetheless, all the studies mentioned above, including the few theoretical studies existing in the literature, 61 have been done for particular metal-oxide wires (i.e., fixed oxygen concentration), and the real impact of oxygen on the magnetic properties of the one-dimensional magnetic chains has not yet been quantified in detail.…”

Section: ■ Introductionmentioning

confidence: 99%

Oxygen-Mediated Superexchange Interactions and Their Impact on the Structural Stability, Magnetic Order, and Magnetocrystalline Anisotropy of One-Dimensional Co-Oxide Chains on Rh(553) Step-Surfaces

et al. 2020

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First-principles calculations in the framework of the generalized gradient approximation together with U on-site Coulomb corrections in the GGA + U approach to density functional theory (DFT) are performed to investigate the structural stability, magnetic order, and magnetocrystalline anisotropy of one-dimensional (1D) cobalt-oxide chains on Rh(553) step-surfaces. We found that the chains' magnetic and structural stability strongly depends on the oxygen concentration, η. It is determined that there exist competing direct ferromagnetic and indirect antiferromagnetic exchange interactions in the dopedoxygen 1D linear chains, and in general, the oxygen doping stabilizes the antiferromagnetism. For pure Co linear chains and low oxygen concentrations, in which η ≤ 0.1 monolayers (ML), the ferromagnetic solution is the ground-state magnetic configuration. For η > 0.2 ML, the antiferromagnetic arrangement stabilizes through superexchange interactions. The strong influence regarding the oxygen-doping on the Co linear chains' structural properties is evidenced when a small dimerization between the Co atoms at low O concentrations emerges. In contrast, dimerization in the Co chains is suppressed when the system is "oxygen-free" or η > 0.2 ML. The increase of oxygen concentration strengthens the pd hybridization between Co d-states and O p-states, leading to an electronic redistribution of the majority and minority bands of the Co d-states. Such a redistribution yields to the formation of more localized bands. A significant reduction of the local magnetic moment in the Co atoms is followed. The robustness of the DFT + U results is also discussed to some extent. Throughout a perturbative analysis, we also investigate the oxygen dependence on the magnetocrystalline anisotropy energy (MAE) for the Co-oxide chains, which ranges from 0.4 to 1.2 meV. Interestingly, magnetization directions canted to the wires' direction or perpendicular to the Rh terrace are determined. Their origins are discussed in terms of the local contributions to the MAE.

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Structure, synthesis, and properties of single-metal-atom chains

Ma¹,

Guo²,

Sang³

et al. 2022

Cell Reports Physical Science

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Structural and magnetic properties of 3d transition metal oxide chains on the (001) surfaces of Ir and Pt

Cited by 6 publications

References 48 publications

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

Oxygen-Mediated Superexchange Interactions and Their Impact on the Structural Stability, Magnetic Order, and Magnetocrystalline Anisotropy of One-Dimensional Co-Oxide Chains on Rh(553) Step-Surfaces

Structure, synthesis, and properties of single-metal-atom chains

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