First-principles DFT study new series of ruthenates double perovskites Ba2MRuO6 with M = Sc, Ti, V, Cr, Mn, Fe and Co

H.-E., M. Musa Saad

doi:10.1016/j.matchemphys.2017.10.065

Cited by 22 publications

(3 citation statements)

References 42 publications

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“…This behavior of considered DPs is viable because similar kind of DPs like Ba 2 NdRuO 6 and Ba 2 ErRuO 6 are found to exhibit low E g ‐based FM ground states, [ 22 ] while some 3 d transition metal–based ruthenates have been found to be half‐metallic ferromagnets. [ 34 ] Both compounds show 100% spin polarization at the E F , which is highly demanded for spintronic applications. The absence of flat bands suggests the non‐distortive cubic geometry of both DPs as predicted by computed τ G and optimization data.…”

Section: Resultsmentioning

confidence: 99%

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)

Kazim

Ishfaq

Aldaghfag

et al. 2023

Physica Status Solidi (b)

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Herein, a systematic mechanism behind long‐range ferromagnetic (FM) ground state is described based on 4d–4f interactions demonstrated in strongly correlated Ba2DyRuO6 and Ba2TmRuO6 double‐perovskite (DP) systems. Density functional theory (DFT) + U based possible half‐metallic FM nature of the considered DPs is realized along with integer values of spin magnetic moments (8.0 and 3.0 μB f.u.−1, respectively). This robust FM configuration is mainly dependent on Ru5+ and rare‐earth (RE3+) elements highlighting the importance of B‐site cationic ordering approach used in present study. The optical response of considered rare‐earth ruthenate DPs is also scrutinized, implying their potential usage in optical filter devices. The DFT + U based results are validated via comparing with existing experimental literature. This study suggests Ba2DyRuO6 and Ba2TmRuO6 as a novel addition to the family of half metals and will surely pave the way for materialists to experimentally explore their physical features for spintronic usage.

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Section: Resultsmentioning

confidence: 99%

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)

Kazim

Ishfaq

Aldaghfag

et al. 2023

Physica Status Solidi (b)

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“…Although the absolute value of the exchange interactions changes due to a change of U , the main trend remains unchanged. We also compared with the literature regarding the U value of the Ru, and we found that it is commonly assumed to lie between 2 and 3.5 eV [16,17,38,[66][67][68][69][70][71][72]. The combination of DOS and calculated magnetic moment suggested that Ru in this material is in the +6 nominal valance state with 4d 2 electronic configuration, with two states filled in the majority-spin channel and all remaining states in both spin channels being empty.…”

Section: F Band Structure and Density Of Statesmentioning

confidence: 87%

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Prasad

Sadhukhan

Hansen

et al. 2020

Phys. Rev. Materials

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We report synthesis and crystal structure refinement of Ag 2 RuO 4 , followed by combined analysis of its physical properties through bulk experimental tools (magnetic susceptibility, electron transport, and heat capacity measurements), a microscopic experimental tool (temperature dependent neutron diffraction), and ab initio first-principles calculations. We observe a rather unique (RuO 3/1 O 2/2 ) n polyoxoanion, where Ru is in a distorted trigonal bipyramidal coordination by oxygen. The RuO 5 polyhedra are linked via the apical oxygen atoms to form chains extending along the crystallographic a axis. Crystal structure, magnetization, and ab initio calculations indicate that Ru is in the +6 oxidation state with a nominal valence electron configuration of 4d 2 . Bulk magnetization, specific-heat, and neutron-diffraction measurements provide clear indication of an antiferromagnetic transition around 75 K with moderate spin canting in the order of 30 • with respect to the c axis. The neutron-diffraction results as well as the density functional theory based first-principles calculations of exchange interactions revealed that the strong intrachain interaction is predominantly of ferromagnetic (FM) type, and that this spin order along the chains couples with the neighboring chains through comparatively weak FM and antiferromagnetic interactions. Notably, the Landé g factor is found to be 1.8 (with an infinite chain model and even a simple Curie-Weiss approach), away from the ideal value of 2, due to the low dimensionality of the Ru/O substructure.

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“…The value of Hund's coupling energy J H = 0.8 eV has been taken in all our LSDA+ U simulations. 42 To achieve the energy convergence of the eigen values in the FP-LAPW method, the wave functions in the interstitial region were expanded in plane waves with a cutoff R MT k max = 7, where R MT denotes the smallest atomic sphere radius and k max represents the magnitude of the largest k -vector in the plane-wave expansion. Here, the valence wave functions inside the spheres were expanded up to l max = 10, while the charge density was Fourier expanded up to G max = 12.…”

Section: Methodsmentioning

confidence: 99%

Antiferromagnetically coupled double perovskite as an efficient and robust catalyst for visible light driven water splitting at neutral pH

Kumar

Rom

Mallick

et al. 2022

Phys. Chem. Chem. Phys.

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First-principles DFT study new series of ruthenates double perovskites Ba2MRuO6 with M = Sc, Ti, V, Cr, Mn, Fe and Co

Cited by 22 publications

References 42 publications

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Antiferromagnetically coupled double perovskite as an efficient and robust catalyst for visible light driven water splitting at neutral pH

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First-principles DFT study new series of ruthenates double perovskites Ba2MRuO6 with M = Sc, Ti, V, Cr, Mn, Fe and Co

Cited by 22 publications

References 42 publications

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba2RERuO6 (RE = Dy, Tm)

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba2RERuO6 (RE = Dy, Tm)

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Antiferromagnetically coupled double perovskite as an efficient and robust catalyst for visible light driven water splitting at neutral pH

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Product

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Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)

Possible Half‐Metallic Ferromagnetism in Rare‐Earth Metals Based Ruthenate Double Perovskites: Ba₂RERuO₆ (RE = Dy, Tm)