The effect of structural ordering on the magnetic, electronic, and optical properties of the LaPbMnSbO6 double perovskite

Zhandun, V. S.; Зиненко, В. И.

doi:10.1016/j.jallcom.2016.02.085

Cited by 16 publications

(8 citation statements)

References 30 publications

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“…The state across the Fermi level is primarily made up of the Fe 3d states hybridized with the oxygen 2p orbitals. Interestingly, a semi-metallic behavior was predicted in a few double perovskite systems where layered ordering was imposed in both the A- and B- sublattices . (3) Some of the systems, such as CaYMnNiO 6 and CaYFeNiO 6 , show strong tendency to stabilize in the B-site columnar-ordered phases and interestingly also show the formation of ligand hole in one of the B-site cations.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Interestingly, a semi-metallic behavior was predicted in a few double perovskite systems where layered ordering was imposed in both the A-and B-sublattices. 65 (3) Some of the systems, such as CaYMnNiO 6 and CaYFeNiO 6 , show strong tendency to stabilize in the B-site columnar-ordered phases and interestingly also show the formation of ligand hole in one of the B-site cations. This indicates a nontrivial relationship between the formation of a ligand hole and the stabilization of the rare B-site columnar-ordered pattern.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

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Investigation into Cation-Ordered Magnetic Polar Double Perovskite Oxides

et al. 2021

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The technique of coupling cation ordering with other microscopic degrees of freedom was employed to induce magnetic polar phenomena within the materials belonging to the double perovskite oxide family represented by the chemical formula AA′BB′O 6 , i.e., by considering double cation occupancy at both the 12-and 6-fold oxygen coordinated A-and B-cation sites. Starting from a paraelectric material, La 2 MnNiO 6 , that exhibits ferromagnetic behavior near room temperature, we constructed a wide chemical composition space to search for prospective polar magnetic systems. Since we have employed the hybrid improper mechanism of ferroelectricity to induce polar phenomena in these perovskite oxides, ensuring the stability of the cation ordering within certain octahedral rotational pattern was our primary imperative. Hence, we studied the energetics of (1) various A-and B-site cation-ordered phases, (2) cation-disordered phases, (3) various spin configurations, (4) various octahedral rotated structures, and (5) formation of double perovskite compositions with respect to their decomposition into possible stable compositions. On the basis of our study of a series of compositions comprising of transition metal ions from various periods at the B-site, we identify prospective compounds, those are expected to show both polar phenomena with a considerable polar distortion and ferro/ferri-magnetic properties with a considerable high magnetization.

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Section: Results and Discussionmentioning

confidence: 99%

Section: ■ Computational Detailsmentioning

confidence: 99%

Investigation into Cation-Ordered Magnetic Polar Double Perovskite Oxides

et al. 2021

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“…68,69 Other important optical parameters such as n ( ω ), k ( ω ), R ( ω ), α ( ω ), L ( ω ) and σ ( ω ) can be deduced through the complex dielectric function. 70,71 The calculated ε 1 ( ω ), ε 2 ( ω ) spectra, refractive index n ( ω ) and extinction coefficient k ( ω ) of M 2 AgAlX 6 are shown in Fig. 4.…”

Section: Resultsmentioning

confidence: 99%

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

Tang

Zhao

et al. 2022

RSC Adv.

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“…The imaginary part is related to the behavior of light absorption and represents the various interband transitions . The relations can be expressed by the following equations n ( ω ) = true[ ε 1 ( ω ) 2 + ε 1 2 ( ω ) + ε 2 2 ( ω ) 2 true] 1 / 2 k ( ω ) = true[ − ε 1 ( ω ) 2 + ε 1 2 ( ω ) + ε 2 2 ( ω ) 2 true] 1 / 2 R ( ω ) = false( n − 1 false) 2 + k 2 false( n + 1 false) 2…”

Section: Resultsmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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The effect of structural ordering on the magnetic, electronic, and optical properties of the LaPbMnSbO6 double perovskite

Cited by 16 publications

References 30 publications

Investigation into Cation-Ordered Magnetic Polar Double Perovskite Oxides

Investigation into Cation-Ordered Magnetic Polar Double Perovskite Oxides

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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