Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

Noor, N.A.; Saddique, M. Bilal; Haq, Bakhtiar Ul; Laref, A.; Rashid, Muhammad

doi:10.1016/j.physleta.2018.07.045

Cited by 31 publications

(9 citation statements)

References 22 publications

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“…Ambient condition and theoretical and experimental results are also given for SrCrO 3 and SrFeO 3 when available (Table 1). The optimized structural parameters under ambient condition accord with previous experimental [26,27] and some theoretical results [45][46][47][48] of both perovskites under this study. As shown in Table 1, the values of lattice constants decrease with applied pressure increasing from 5 GPa to 10 GPa to 15 GPa to 20 GPa, reflecting the common tendency of crystalline materials.…”

Section: Structural Propertiessupporting

confidence: 89%

“…The bulk modulus of SrCrO 3 in 0 GPa is compared with the theoretical data. [46] Otherwise, B, G, and Y of SrBO 3 are calculated for the first time at different pressures, i.e., 5 GPa, 10 GPa, 15 GPa, and 20 GPa.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…Moreover, in a few theoretical reports [45,46] on SrCrO 3 and SrFeO 3 , and especially on SrFeO 3 and its derivatives, [47,48] density functional theory (DFT) calculations were performed. However, no pressure-dependent study regarding these two perovskites is yet available in the existing literature.…”

Section: Introductionmentioning

confidence: 99%

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Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

2020

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We perform the first-principles investigations of the structural, elastic, electronic, and optical properties of SrBO3 (B = Cr, Fe) perovskites under pressure based on density functional theory (DFT). This is the first detailed pressure-dependent study of the physical properties for these compounds. The calculated structural parameters are consistent with the existing experimental results and slightly decrease with the application of pressure. The mechanical properties are discussed in detail and reveal that the SrCrO3 is harder than SrFeO3. Without pressure, these compounds behave like half-metals, confirmed by their band structure and density of states. Although the SrCrO3 retains its half-metallic nature under pressure, SrFeO3 becomes metallic for both up-spin and down-spin configuration. Both charge density and bond overlap population reveal the covalent nature of Cr–O bond and Fe–O bond in the studied compounds. The optical properties of SrBO3, also discussed for the first time, reveal some interesting results.

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Section: Structural Propertiessupporting

confidence: 89%

Section: Mechanical Propertiesmentioning

confidence: 99%

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Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

2020

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“…It can be either positive or negative depending on the nature of p-type and n-type. 43 As the temperature is increased the S reduces. The figure of merit can be narrated by:…”

Section: Resultsmentioning

confidence: 99%

First principles investigation of halide based Rb₂NaGaZ₆ (Z = Br, I) double perovskites for energy harvesting applications

Alburaih,

Mustafa,

Nawaz

et al. 2023

RSC Adv.

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“…The ferromagnetism is created from the localized electrons of t 2g and e 2g of 3d-Cr states mediated by holes, where the empty holes of e g states occur at the top of valence band and generate an acceptor hole type carrier hybridizing with carriers of host valence band (Doumi et al, 2013 ). The degenerate 3d-Cr into t 2g and e 2g is due to crystal field generated from the electrostatic environment of surrounding oxygen (O) ions, where the 3d-Cr majority-spin levels contain four unpaired electrons (Noor et al, 2018 ). According to the Hund's rule, this kind of process mediates magnetism in Ca 1-x Cr x O materials (Yaqoob et al, 2019 ).…”

Section: Resultsmentioning

confidence: 99%

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

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The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca 1-x Cr x O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modified Becke-Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca 1-x Cr x O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca 0.75 Cr 0.25 O, Ca 0.5 Cr 0.5 O, and Ca 0.25 Cr 0.75 O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca 1-x Cr x O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

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Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

Cited by 31 publications

References 22 publications

Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

First principles investigation of halide based Rb₂NaGaZ₆ (Z = Br, I) double perovskites for energy harvesting applications

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

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Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

Cited by 31 publications

References 22 publications

Pressure-dependent physical properties of cubic SrBO3 (B = Cr, Fe) perovskites investigated by density functional theory*

Pressure-dependent physical properties of cubic SrBO3 (B = Cr, Fe) perovskites investigated by density functional theory*

First principles investigation of halide based Rb2NaGaZ6 (Z = Br, I) double perovskites for energy harvesting applications

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

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Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO3 (X = Ca,Sr,Ba) compounds via first-principles approaches

Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

Pressure-dependent physical properties of cubic SrBO₃ (B = Cr, Fe) perovskites investigated by density functional theory*

First principles investigation of halide based Rb₂NaGaZ₆ (Z = Br, I) double perovskites for energy harvesting applications