Synthesis, Crystal Structure, and Magnetic Properties of the Semihard Itinerant Ferromagnet RhFe<sub>3</sub>N

Houben, Andreas; Müller, Paul; Appen, Jörg von; Lueken, Heiko; Niewa, Rainer; Dronskowski, Richard

doi:10.1002/anie.200502579

Cited by 65 publications

(48 citation statements)

References 26 publications

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“…The theoretical results agreed very well with previous experimental knowledge, predicting negative enthalpies of formation for all known MFe 3 N compounds (i.e., M = Ni, Pd, Pt, Fe) and also led to predicting that the (previously unknown) rhodium-based compound should be stable and ferromagnetic [127]. Synthesis and magnetic characterization confirmed the existence and ferromagnetic nature of the previously unknown Rh-based compound [128]. The experimental value for the magnetic saturation per formula unit is 8.3 l B and in good agreement with the predicted 9.2 l B .…”

Section: Magnetic Materialssupporting

confidence: 86%

From the computer to the laboratory: materials discovery and design using first-principles calculations

2012

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The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using firstprinciples calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements.

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Section: Magnetic Materialssupporting

confidence: 86%

From the computer to the laboratory: materials discovery and design using first-principles calculations

2012

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“…The value of R H for GdPd 3 is highest among the compounds studied here. In addition, R H for GdPd 3 Fig. 7(a) and x ¼ 0:75 and 1.00 in Fig.…”

Section: Magnetic Field Dependence Of Resistivitymentioning

confidence: 95%

“…Recently metallic-perovskite compounds have received considerable attention due to many interesting properties exhibited by them, both from fundamental as well as application point of views [1][2][3]. In particular, extensive studies are being performed on rare-earth and transition-metals based members of this family [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

Magnetism in ordered metallic perovskite compound

Pandey

Mazumdar

Ranganathan

et al. 2009

Journal of Magnetism and Magnetic Materials

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“…Because of the small energy differences the convergence criterion of the electronic structure calculation was set to 0.01 meV. This method has been successfully used for other ternary iron nitrides [36,37] prior to their synthesis. After finding the cell lowest in energy for each structure and composition, the volume was changed around the ambient pressure equilibrium value and bulk modules were obtained by fitting Murnaghan-type equations of state to the calculated energy-volume data.…”

Section: In-situ Diffraction Experiments At High Pressuresmentioning

confidence: 99%

High‐Pressure–High‐Temperature Behavior of ζ‐Fe₂N and Phase Transition to ϵ‐Fe₃N_1.5

et al. 2009

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Under the high‐pressure–high‐temperature conditions of a resistivity‐heated Walker‐type two‐stage multi‐anvil device [1600(200) K and 15(2) GPa] ζ‐Fe2N is transformed to single‐crystalline ϵ‐Fe3N1+x (x = 0.5). The crystal structure was refined in space group P6322 [a = 4.8016(2) Å, c = 4.4269(2) Å, Z = 2, R(F) = 1.27 %] resulting in a composition of Fe3N1.47(1), i.e., under the selected preparation conditions the structural change takes place under conservation of the nitrogen content within experimental error. The applied pressure is necessary to prevent decomposition and formation of elemental nitrogen at elevated temperatures. Application of pressure in a diamond anvil cell at ambient temperature without external heating gives no indication of a phase transition of the starting material. A least‐squares fit of a Murnaghan‐type equation of state to the experimental pressure‐volume data up to 25 GPa results in a compressibility of B0 = 162.1(8) GPa, B0′ = 5.24(8), with V0 = 118.09(1) Å3. Density‐functional electronic‐structure calculations on ζ‐Fe2N and ϵ‐Fe2N for 0 K indicate that no pressure‐induced phase transition can occur such that the phase transition must be driven by temperature, as is observed in the experiments. The bulk module for ζ‐Fe2N (B0 = 219 GPa, B0′ = 4.46 GPa) is in acceptable agreement with the experimental results. Similar to the case of ϵ‐Fe3N1.1, ϵ‐Fe3N1.5 may be described both in space group P312 and P6322, and again space group P312 is favored by 12.1 kJ/mol. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

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Synthesis, Crystal Structure, and Magnetic Properties of the Semihard Itinerant Ferromagnet RhFe₃N

Cited by 65 publications

References 26 publications

From the computer to the laboratory: materials discovery and design using first-principles calculations

From the computer to the laboratory: materials discovery and design using first-principles calculations

Magnetism in ordered metallic perovskite compound

High‐Pressure–High‐Temperature Behavior of ζ‐Fe₂N and Phase Transition to ϵ‐Fe₃N_1.5

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Synthesis, Crystal Structure, and Magnetic Properties of the Semihard Itinerant Ferromagnet RhFe3N

Cited by 65 publications

References 26 publications

From the computer to the laboratory: materials discovery and design using first-principles calculations

From the computer to the laboratory: materials discovery and design using first-principles calculations

Magnetism in ordered metallic perovskite compound

High‐Pressure–High‐Temperature Behavior of ζ‐Fe2N and Phase Transition to ϵ‐Fe3N1.5

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Product

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Synthesis, Crystal Structure, and Magnetic Properties of the Semihard Itinerant Ferromagnet RhFe₃N

High‐Pressure–High‐Temperature Behavior of ζ‐Fe₂N and Phase Transition to ϵ‐Fe₃N_1.5