Spin polarized study of alkaline earth-cubic lead perovskites (PbXO3, X = Mg, Ca &amp; Sr) for emerging spintronic technology

Priyanka, D. Shobana; Sirajuddeen, M. Mohamed Sheik; Srinivasan, M.; Ramasamy, P.

doi:10.1016/j.jcrysgro.2022.126699

Cited by 21 publications

(6 citation statements)

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“…where, λ is the wavelength of the radiation and k(ω) is the extinction coefficient of the solid. According to equation (18), the solid's absorption is proportional to its extinction index. The absorption coefficient α (ω) of RbSnO 3 in the range from 0 to 6 eV is shown in figure 13.…”

Section: Absorption Coefficient α (ω)mentioning

confidence: 99%

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Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Boualleg,

Meddour,

Gous

2024

Phys. Scr.

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This study investigates the structural, phonon ,elastic, electronic, magnetic and optical properties of cubic perovskite RbSnO3. The calculations are based on the linearized augmented plane wave method with total potential (FP-LAPW), implemented in the Wien2k code; two approximations are used for calculate properties, PBE-GGA and TB-mBJ . The values of the tolerance factor and the formation energy of this material indicate that it is stable in the cubic structure of Pm3̅m symmetry. The Born criteria for the compound under study confirm its mechanical stability, while its phonon dispersion curves confirm its dynamic stability. The results of the electronic and magnetic properties show that the compound is ferromagnetic (FM) semi-metallic (DM) with semiconductor behavior in the majority spin channel and with an indirect gap in the M → ɼ direction and having a total magnetic moment equal to 1 μB and a Curie temperature equal to 527 K. The optical spectra of the compound indicate high conductivity optical, strong reflection and strong absorption at high energies, around 20 eV. In view of these results, the RbSnO3 perovskite can be a promising candidate for spintronics applications as it can be used in optical devices working in the ultraviolet (UV) light region.

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Section: Absorption Coefficient α (ω)mentioning

confidence: 99%

“…Using the WIEN2k calculation code, D Shobana Priyanka et al have encountered half-metallicity in PbXO 3 compounds (X = Mg, Ca & Sr) for spintronic applications [18]. The compound RbDyO 3 possesses full spin polarization, making it suitable for use in spintronic devices [19].…”

Section: Introductionmentioning

confidence: 99%

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Boualleg,

Meddour,

Gous

2024

Phys. Scr.

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“…A DFT investigation of the hydration thermodynamics of PbZrO 3 and the alkaline Earth zirconate perovskites AZrO 3 (A = Ca, Sr, Ba) have been reported [33]. Magnetic properties are revealed for PbXO 3 (X = Mg, Ca & Sr) [34], BaMO 3 (M= Mg and Ca) [35], SrRuO 3 [36] and La 3+ doped BaTiO 3 [37] perovskites. In the last decade, perovskite compounds have been studied widely, both theoretically and experimentally, in the literature [38][39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

et al. 2023

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Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO3 (X= Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The modified Becke Johnson (mBJ) approximation has been utilized for exchange-correlation potential and implemented in the WIEN2k code. The negative values of formation energy and the positive frequencies of the phonon modes show the stability of studied perovskite oxides. The mechanical stability is confirmed through the elastic parameters such as shear modulus (G), Bulk modulus (B), Poisson ratio (ν) and Cauchy pressure. The semiconductor nature with an indirect bandgap is observed for both compounds in both spin channels. The computed electron density contour plot describes the bonding nature of both compounds. The magnetic moments are calculated, which show the major involvement of Fe and Cr atoms in the overall magnetism of studied compounds. The optical response is also evaluated, showing the maximum absorption in the ultraviolet region. The overall analysis of the calculated properties shows that the studied oxide perovskites are suitable for spintronic and optoelectronic applications.

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“…Researchers have unveiled that numerous materials with crystalline structures, most notably CaTiO 3 (calcium titanate), exhibit a perovskite structure. The family of perovskite compounds has garnered significant attention and nowadays chloroperovskites have been extensively investigated both experimentally and theoretically [1][2][3]. Perovskite is an ideal material for vacuum UV lenses and optical lithography due to its well-known optical properties in different energy ranges [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach

Husain,

Albalawi,

Huwayz

et al. 2023

Phys. Scr.

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In this research, the ternary non-centrosymmetric chloroperovskites compounds of the form ABCl3 (A = Rb and B = Be, Mg) are investigated extensively to predict the structural, mechanical, and optoelectronic properties with DFT incorporated in WIEN2K code. The crystalline structure of interested chloroperovskites is identified to be cubic, non-centrosymmetric, and stable. The elastic constants Cij, bulk modulus, criteria of Pugh ratio, and the Born criteria confirm the ductility and mechanical stability of ternary RbBeCl3 and RbMgCl3 materials. Electronic properties such as the band structures and density of states are examined with the most widely recognized TB-mBJ potential approximation. RbBeCl3 shows semiconducting behaviour with an indirect wide band gap energy of 3.74 eV from R-Γ symmetries points, while RbMgCl3 is assumed to be an insulator that possesses indirect wide band gap energy of 6.28 eV from R-Γ. It is identified that the ABCl3 (A = Rb and B = Be, Mg) non-centrosymmetric compounds change the behavior from wide band gap semiconductors to perfect insulators when the ‘B’ site in ABCl3 varies from ‘Be’ to ‘Mg’ element. In the electromagnetic range from 0 eV to 40 eV of incident photons energy, several parameters in optical properties that includes the dielectric function, refractive index, absorption coefficient, optical conductivity, extinction coefficient, and energy loss function are investigated for the quest of potential applications of interested non-centrosymmetric cubic systems in modern photovoltaic technologies. These outcomes may add inclusive understanding within ultraviolet ranges for photovoltaic applications.

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Spin polarized study of alkaline earth-cubic lead perovskites (PbXO3, X = Mg, Ca & Sr) for emerging spintronic technology

Cited by 21 publications

References 50 publications

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach

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Spin polarized study of alkaline earth-cubic lead perovskites (PbXO3, X = Mg, Ca & Sr) for emerging spintronic technology

Cited by 21 publications

References 50 publications

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X = Cr, Fe) perovskite oxides: a DFT investigation

Computational insight into the fundamental physical properties of ternary ABCl3 chloroperovskites compounds using the DFT approach

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Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

Computational insight into the fundamental physical properties of ternary ABCl₃ chloroperovskites compounds using the DFT approach