Origin of ferrimagnetism and the effect of octahedral tilting in double-perovskite compound <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si9.svg"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="italic">Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="italic">CoRuO</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Ding, Jun; Wen, Li; Liu, Yali; Zhang, Ying

doi:10.1016/j.jmmm.2021.168035

Cited by 11 publications

(7 citation statements)

References 47 publications

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“…Moreover, gadolinium (Gd) and ruthenium (Ru) atoms are responsible for the total magnetic moment due to their main contribution to electronic transitions compared to barium (Ba) and oxygen (O) atoms (see figure 4). Additionally, and as illustrated in table 2, some magnetic moments values reported in the literature on Gd and Ru atoms where compared to our results [12,[44][45][46]. The negative value of interstitial magnetic moment refers to a ferrimagnetic arrangement where the gadolinium (Gd) and ruthenium (Ru) spins have antiparallel alignment.…”

Section: Magnetic Propertiessupporting

confidence: 77%

“…These values could be more useful in the ultraviolet and visible light spectrum applications and correspond to the electronic transitions of O-2p with Gd-4f and Ru-4d in the valence band (VB) and the conduction band (CB), where they could be observed in the partial density of states (PDOS) in the figure 4. 2.87 [27] −1.873 [45] values of 4.3 10 5 cm −1 , 5.66 eV (218.9 nm), and 7.96 eV (155.6 nm) is about 1.9 10 6 cm −1 . These results are comparable to the lead and lead-free halide double perovskite materials [49][50][51][52]which could be recommended as an alternative in solar cells devices.…”

Section: Optical Propertiesmentioning

confidence: 99%

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Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

2023

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The highly successful generalized gradient approximations PBE-GGA and GGA+U were employed to study in addition to the crystal structure, the electronic, magnetic, and optical properties of the double perovskite material noted Ba2GdRuO6. For this purpose, the use of ﬁrst principle calculation, which is considered a signiﬁcant tool to investigate the properties of this kind of materials, could provide a better understanding of their possible potential applications. The stability of this new material of cubic form is validated by optimizing its structure, and tolerance factor. The electronic structure of Ba2GdRuO6 shows its semiconductor behavior, which provide band gaps energy values of 1.024 eV and 1.316 eV for both GGA and GGA+U approximations, respectively. The antiferromagnetic phase originated from the strong magnetization between the Gd-4 f and Ru-4d orbitals producing a magnetic moment equal to 3.99 µB. Furthermore, its optical properties exhibit a high optical conductivity of 105(W.cm)−1, an ideal band gap energy, high dielectric constants, and a strong light absorption coefﬁcient in the visible and UV electromagnetic spectrum, making this newly designed material a promising candidate for high optoelectronic performance perovskite solar cells.

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Section: Magnetic Propertiessupporting

confidence: 77%

Section: Optical Propertiesmentioning

confidence: 99%

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

2023

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“…Analysis of BO 6 Octahedral Tilting at Differing Perovskite Layers within B6TFMO. Although it is wellestablished that functional electric and magnetic properties are profoundly associated with octahedral tilting within perovskite systems, 12,[22][23][24]27 the space group, the nature of the BO 6 octahedral tilt system, and the full behavior of the oxygen anions in the relatively new B6TFMO multiferroic system are hitherto unknown. Calculation of the Goldschmidt tolerance factor, t, 37 (see SI Section 4) for B6TFMO yields a value of 0.90.…”

Section: Correlations Of Trends In Crystal Field Splitting With Bo 6 ...mentioning

confidence: 99%

Tilting and Distortion in the Multiferroic Aurivillius Phase Bi₆Ti₃Fe_1.5Mn_0.5O₁₈

Colfer,

Bagués,

Noor-A-Alam

et al. 2024

Chem. Mater.

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Aurivillius structured Bi6Ti3Fe1.5Mn0.5O18 (B6TFMO) has emerged as a rare room temperature multiferroic, exhibiting reversible magnetoelectric switching of ferroelectric domains under cycled magnetic fields. This layered oxide presents exceptional avenues for advancing data storage technologies owing to its distinctive ferroelectric and ferrimagnetic characteristics. Despite its immense potential, a comprehensive understanding of the underlying mechanisms driving multiferroic behavior remains elusive. Herein, we employ atomic resolution electron microscopy to elucidate the interplay of octahedral tilting and atomic-level structural distortions within B6TFMO, associating these phenomena with functional properties. Fundamental electronic features at varying bonding environments within this complex system are scrutinized using electron energy loss spectroscopy (EELS), revealing that the electronic nature of the Ti4+ cations within perovskite BO6 octahedra is influenced by position within the Aurivillius structure. Layer-by-layer EELS analysis shows an ascending crystal field splitting (Δ) trend from outer to center perovskite layers, with an average increase in Δ of 0.13 ± 0.06 eV. Density functional theory calculations, supported by atomic resolution polarization vector mapping of B-site cations, underscore the correlation between the evolving nature of Ti4+ cations, the extent of tetragonal distortion and ferroelectric behavior. Integrated differential phase contrast imaging unveils the position of light oxygen atoms in B6TFMO for the first time, exposing an escalating degree of octahedral tilting toward the center layers, which competes with the magnitude of BO6 tetragonal distortion. The observed octahedral tilting, influenced by B-site cation arrangement, is deemed crucial for juxtaposing magnetic cations and establishing long-range ferrimagnetic order in multiferroic B6TFMO.

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“…17 Also, Ding et al compared few different tilt systems for the B-site ordered double perovskite Sr 2 CoRuO 6 to confirm its cation ordering. 18 However, to our knowledge, systematic DFT studies have not been used to create stability rankings of A-site or B-site ordered double perovskites with different octahedral tilt patterns.…”

Section: Introductionmentioning

confidence: 99%

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi₂O₆ as a model system

Albrecht

Karttunen

2022

Dalton Trans.

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Origin of ferrimagnetism and the effect of octahedral tilting in double-perovskite compound Sr2CoRuO6

Cited by 11 publications

References 47 publications

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Tilting and Distortion in the Multiferroic Aurivillius Phase Bi₆Ti₃Fe_1.5Mn_0.5O₁₈

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi₂O₆ as a model system

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Origin of ferrimagnetism and the effect of octahedral tilting in double-perovskite compound Sr2CoRuO6

Cited by 11 publications

References 47 publications

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba2GdRuO6

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba2GdRuO6

Tilting and Distortion in the Multiferroic Aurivillius Phase Bi6Ti3Fe1.5Mn0.5O18

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi2O6 as a model system

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Product

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Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba₂GdRuO₆

Tilting and Distortion in the Multiferroic Aurivillius Phase Bi₆Ti₃Fe_1.5Mn_0.5O₁₈

Structural principles of cation ordering and octahedral tilting in A-site ordered double perovskites: ferroelectric CaMnTi₂O₆ as a model system