DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO<sub>3</sub>(M  =  Ga, In) perovskites

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree; Pagare, Gitanjali

doi:10.1088/2053-1591/aa90af

Cited by 58 publications

(24 citation statements)

References 37 publications

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“…12 The alterations in the ratio or replacement of constituent cations and anions in the basic structure of perovskites AMX 3 alter their optoelectronic and magneto electronic properties 13 by resultingA 2 MX 6, 12 AMX 3 14 and A 2 BMX 6 15 like compounds (where, A, B and M are cations, and X is anion). Among the resulting compounds, some are halfmetallic [16][17][18][19][20][21][22][23][24] ferromagnetic having excellent physical properties. These have 100% spin polarization at Fermi level, as; they are metallic in one spin state and insulating or semiconducting in other spin state.…”

Section: Introductionmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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The structural, electronic, magnetic, optical and thermoelectric properties of anti-fluorite Cs 2 NbI 6 were investigated using full potential augmented plane wave method of density functional theory. Structurally, Cs 2 NbI 6 was found to be cubic in ground state from values of tolerance factor (1.04) and formation energy (−22.3 eV). While, it's ferromagnetic nature was predicted from volume optimization process. In spin down channel, the compound was explored as indirect band gap (E g(Γ-X) = 1.97 eV) semiconductor, while it changes to metallic in upper spin channel. Nb-d and I-p states were exposed as the main cause of spin dependent electronic nature (half-metallicity). The origin of magnetism in Cs 2 NbI 6 was explained on basis of crystal field theory. The calculated magnetic moment (1.001 μ B) was found in reasonable agreement with experimental value. The optimum absorption and optical conductivity spectra in semiconductor state explored Cs 2 NbI 6 as suitable for optoelectronic devices. Furthermore, the transport properties were calculated using BoltzTrap code. The nature of carriers was predicted as n type from negative values of Seebeck coefficients. Where, the figure of merit (ZT) was found to increase up to 0.85 at 900 K. The present work not only explores Cs 2 NbI 6 as potential optoelectronic and thermoelectric material, but can also inspire more experimental research on this important compound.

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Section: Introductionmentioning

confidence: 99%

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

et al. 2020

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“…To deal with the electrons of d‐ states in Ta atom, the Hubbard parameter ( U = U eff ̶ J ) was also added to GGA (GGA + U ). [ 13 ] The value of J (on‐site exchange term) was selected as 0, where U eff was found to be optimized at 3.5 eV. For this value of U , the Rb 2 TaZ 6 (Z = Cl, Br) compounds were found stable in both spin configurations.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Half‐metallic ferromagnets that fall under the category of spin‐polarized materials have zero band gap in one spin state and a nonzero band gap in the opposite spin state. Since the prediction of half‐metallic character in PtMnSb and NiMnSb, [ 7 ] many experimental and theoretical studies confirmed half‐metallic behavior in other materials, such as metal oxides CrO 2 [ 8 ] and Fe 3 O 4 ; [ 9 ] full‐Heusler alloys Co 2 FeSi [ 10 ] and Co 2 MnSi; [ 11 ] perovskites and their alloys BaCfO 3 , [ 12 ] Eu(Ga, In)O 3 , [ 13 ] BaNpO 3 , [ 14 ] EuRhO 3 , [ 15 ] La 1‐ x Sr x O 3 , [ 3 ] and La 0.7 Sr 0.3 MnO 3 ; [ 16 ] double perovskites Sr 2 FeMoO 6 , [ 17 ] and La 2 NbMnO 4 ; [ 18 ] Cr‐doped BeTe and BeSe; [ 19,20 ] transition metal‐doped pinctides and chalcogenides; [ 21 ] ; and Mn‐doped AlSb and GaN, [ 22,23 ] Al 1‐ x Cr x As, [ 24 ] and Zn 1‐ x Cr x Se. [ 25 ] However, most of them suffer from a number of drawbacks that hinder their efficient use in practical applications.…”

Section: Introductionmentioning

confidence: 99%

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

Ali

Murtaza

Khan

et al. 2020

Int J of Quantum Chemistry

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Highly spin‐polarized ferromagnetic materials are essential for efficient spintronic devices. Here, 100% spin‐polarized compounds Rb2TaZ6 (Z = Cl, Br) studied via density functional theory are reported. These compounds show stability in the ferromagnetic phase with cubic symmetry and half metallic behavior, thereby exhibiting a nonzero direct band gap in the spin‐down channel and zero band gap in the spin‐up configuration. The Ta‐d sates contribute mainly to the net magnetic moments as explained by the crystal field theory and density of states. High Curie temperatures of 960.35 and 1021.74 K for Ra2TaCl6 and Rb2TaBr6, along with maximum spin polarizability, make these compounds favorable for efficient spintronic applications.

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“…Poisson's ratio (ν) describes the nature of bonding forces. The upper and lower limits of Poisson's ratio are 0.25 and 0.50 [20][21][22][23][24]. The (ν) value varies from material to material.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

“…Perovskites with ABO 3 structure like BaPuO 3 , SrPuO 3 , BaAmO 3 , SrAmO 3 , EuGaO 3 , EuInO 3 etc. have been reported for spintronic applications [20][21][22][23][24]. Further materials like BaMoO 3 , SrMoO 3 , XReO 3 (X = Rb, Cs, Tl), SnTaO 3 , PbMoO 3 [25][26][27][28] have been recently reported for fuel cell applications.…”

Section: Introductionmentioning

confidence: 99%

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Dar¹

2020

Perovskite Materials, Devices and Integration

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In this chapter, Osmium-based double perovskites Ba 2 XOsO 6 (X = Mg, Zn, Cd) have been investigated for their magnetic structure, electronic, elastic, mechanical and thermodynamic belongings. These materials have been recently reported experimentally for their magnetic structure. Here, we report the first successful ab initio calculations on the physical properties of these materials. The structural optimization for these Ba 2 XOsO 6 (X = Mg, Zn, Cd) double perovskite compounds has been finalized within density functional theory via full potential linearized augmented plane wave (FP-LAPW) method. The structural investigation exposes the ferromagnetic phase stability of these compounds. The spin-polarized electronic and magnetic properties were calculated within generalized gradient approximation (GGA), Hubbard approximation (GGA+U) and modified Becke-Johnson approximation (mBJ). The electronic profile establishes the half-metallic nature for all the three compounds. The total spin magnetic moment was found to be an integer value of 2 μ b. The elastic constants have been calculated and used to predict mechanical stuffs like Shear modulus (G), Poisson ratio (v) and anisotropic factor. The calculated B/G and Cauchy pressure (C 12-C 44) both characterize these materials as brittle. The thermodynamic parameters like heat capacity and Debye temperature have been predicted in the temperature range of 0-1000 K.

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DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO₃(M = Ga, In) perovskites

Cited by 58 publications

References 37 publications

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

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DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3(M = Ga, In) perovskites

Cited by 58 publications

References 37 publications

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs 2 NbI 6 via its structural, electronic, magnetic, optical and thermoelectric properties

Magnetoelectronic properties of ferromagnetic compounds Rb2TaZ6 (Z = Cl, Br) for possible spintronic applications

Osmium Containing Double Perovskite Ba2XOsO6 (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

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Product

Resources

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DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO₃(M = Ga, In) perovskites

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

The significance of anti‐fluorite Cs ₂ NbI ₆ via its structural, electronic, magnetic, optical and thermoelectric properties

Magnetoelectronic properties of ferromagnetic compounds Rb₂TaZ₆ (Z = Cl, Br) for possible spintronic applications

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications