Optical properties of half-metallic ferrimagnetic double perovskite Sr2CaOsO6 compound

Haid, S.; Bouadjemi, B.; Houari, M.; Matougui, M.; Lantri, T.; Bentata, S.; Aziz, Z.

doi:10.1016/j.ssc.2020.114052

Cited by 16 publications

(7 citation statements)

References 33 publications

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“…There are other theoretical papers, which assumed the Sr 2 CaOsO 6 structure to be a cubic double perovskite as well. [64,65] It is clear from our magnetic and heat capacity studies that Sr 2 CaOsO 6 does not undergo any magnetic ordering between 600 K and 2 K. Such observations, namely, absence of magnetic ordering, frustration of magnetic exchange and a nonzero linear specific heat term might be the hallmarks of a QSL phase at low temperatures. [38,41] Further studies using neutron diffraction, NMR and muon spin rotation spectroscopy methods might be of interest to explore the ground state in this material.…”

Section: Discussionmentioning

confidence: 73%

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Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Jansen

Schnelle

Thakur

2023

Zeitschrift anorg allge chemie

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The B‐site ordered double perovskite Sr2CaOsO6 has been synthesized by a solid‐state reaction under ambient pressure. Sr2CaOsO6 is isostructural to Sr2NaOsO6 and Sr2CaReO6, thus crystallizes in the monoclinic space group P21/n, in contrast to cubic lattice symmetry reported in an earlier publication. The compound remains paramagnetic down to a temperature of 2 K. This finding is of relevance with regard to the high‐temperature ferromagnetism observed in Sr3OsO6 thin films and may find interest in view of possible exotic ground states in frustrated magnetic systems.

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Section: Discussionmentioning

confidence: 73%

“…However, our structural analysis confirms the structure to be monoclinic. There are other theoretical papers, which assumed the Sr 2 CaOsO 6 structure to be a cubic double perovskite as well [64,65] …”

Section: Discussionmentioning

confidence: 99%

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Jansen

Schnelle

Thakur

2023

Zeitschrift anorg allge chemie

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“…However, from cutoff point, the ε 1 (ω) for both compounds tend to decrease sharply towards its negative values. The Ba 2 CdReO 6 exhibits metallic behavior (negative ε 1 ) in 0.4-0.7 eV energy range, while Ba 2 ErReO 6 exhibit metallic nature in 0. are 46.5 and 63.0, respectively, which are higher than most of other DPs with half metallic character [51][52][53].…”

Section: Optical Propertiesmentioning

confidence: 75%

Half metallicity and optical properties of Ba₂B′ReO₆ (B′ = Cd, Er): a DFT insight

et al. 2023

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Barium based double perovskite rhenates are being comprehensively studied due to their diverse magnetic behaviors, extending from ferri- to (anti) ferro-magnetism which is mostly influenced by theoretical Hubbard interaction parameter (U). Therefore, density functional theory (DFT) and U are brought together to reveal the origin of half metallicity with ferromagnetic ordering in Ba2CdReO6 and ferrimagnetism in Ba2ErReO6. The precise estimation of exchange correlation energies has been performed with generalized gradient approximation (GGA). In both compounds, the 100% spin polarization at Fermi level arises primarily due to Re-d orbitals and minute involvements from respective Cd/Er cation’s valence orbitals along with total magnetic moment values of ∼1.0 µB. Moreover, in optical response, ample amount of absorption and optical conductivity is observed in the UV region of both DPs. The thermo-structural stability of Ba2B′ReO6(B′ = Cd, Er) along with 100% spin polarization and superior optical properties make these DPs the potential candidate for various spin-optoelectronic devices e.g., spintronic devices and optical filers.

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“…The main reason to select this method is that it has been considered the most reliable method for calculating the electronic and structural properties. [26][27][28][29][30][31][32][33][34][35][36][37][38][39][40][41] The GGA-sol is used for band structure calculations. 42 In this condition, the band structure and density of state were calculated using the cutoff at 571 eV and k-point at 10 Â 10 Â 11 with the Vanderbilt-type ultrasoft pseudopotentials.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The method of generalized gradient approximation (GGA) 24 with PW96 was executed for the optimization of the structure from the CASTEP code from Materials Studio version 8.0, 25 and it was used to calculate the band structure, total density of states (TDOSs), and partial density of states. The main reason to select this method is that it has been considered the most reliable method for calculating the electronic and structural properties 26‐41 . The GGA‐sol is used for band structure calculations 42 .…”

Section: Computational Detailsmentioning

confidence: 99%

Probable thermoelectric materials for promising candidate of optoelectronics for Ba‐based complex perovskite compounds

Berri

Bouarissa

2021

Intl J of Energy Research

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Structural parameters, electronic band structure, optical spectra, and thermoelectric properties of trigonal Ba 3 B(Nb, Ta) 2 O 9 (B═Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) compound materials are investigated. The computations are performed using density-functional calculations within the generalized gradient approximation. The calculated a and c parameters agree with those of the experiment to within 2%. The Ba 3 B(Nb, Ta) 2 O 9 (B=Sr,Mg,Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) materials are found to be semiconductors with a band-gap energy varying from 0.82 to 3.17 eV. A metallic character is observed in Ba 3 B(Nb, Ta) 2 O 9 (B═Ni, Mn, and Co) compounds indicating the presence of conductivity features. A small carrier effective mass indicates the increase of the electron mobility leading to a high n-type conductivity. The p states dominate the lower valence band region. The optical spectra show an anisotropic character between x and z directions. The excitonic effects tend to increase the strength of the oscillator at M 0 and M points. The effect is reduced when increasing the photon energy, indicating that the Ba 3 BB 2 'O 9 compound can be used for devices such as Bragg's reflectors, and optical and optoelectronic devices. The calculations were performed using the BoltzTrap code, which depends on the semi-classical Boltzmann transport equation. The Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and the figure of merit for Ba 3 (Fe, Sr, Hg, Zn)B 0 2 O 9 are calculated. At higher temperatures, the mobility increases by reducing the electrical conductivity. Ba 3 (Fe, Sr, Hg, Zn) B 2 ' O 9 shows a considerable thermoelectric performance accompanied by a sign point figure of merit larger than many full perovskites reported till date. K E Y W O R D S ab initio calculations, Ba 3 BB 0 2 O 9 , electronic structure, optical properties, thermoelectric properties 1 | INTRODUCTION Complex perovskites Ba 3 BB 0 2 O 9 are composed of at least two different B cations that can take a variety of valences. 1,2The difference in the nature of the B cations leads to an ordering in the B site. Some of these complex oxides exhibit NaCl-type B-site ordering with cubic symmetry (SG Number 225), often referred to as 1:1 type, whereas

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Optical properties of half-metallic ferrimagnetic double perovskite Sr2CaOsO6 compound

Cited by 16 publications

References 33 publications

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Half metallicity and optical properties of Ba₂B′ReO₆ (B′ = Cd, Er): a DFT insight

Probable thermoelectric materials for promising candidate of optoelectronics for Ba‐based complex perovskite compounds

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Optical properties of half-metallic ferrimagnetic double perovskite Sr2CaOsO6 compound

Cited by 16 publications

References 33 publications

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr2CaOsO6 double perovskite

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr2CaOsO6 double perovskite

Half metallicity and optical properties of Ba2B′ReO6 (B′ = Cd, Er): a DFT insight

Probable thermoelectric materials for promising candidate of optoelectronics for Ba‐based complex perovskite compounds

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Product

Resources

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Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Crystal structure and properties of the magnetically frustrated B‐site ordered Sr₂CaOsO₆ double perovskite

Half metallicity and optical properties of Ba₂B′ReO₆ (B′ = Cd, Er): a DFT insight