Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

Ashwin, V.; Sirajuddeen, M. Mohamed Sheik; Ahamed, M. Basheer; Elavarasi, S. Begam

doi:10.1007/s00339-020-03977-6

Cited by 20 publications

(2 citation statements)

References 56 publications

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“…There is another class of perovskites called double perovskite, which is popular for its innovative and eye-catching properties, including stability of structure and half-metallic behavior [20,21]. In the past decades, perovskite oxides (POs) are usually investigated regarding their optical, magnetic and thermoelectric properties [22][23][24]. Waqas et al [25] investigated the Ti and Zr-based perovskites having large bandgaps and identified the photocatalysts appropriate for hydrogen production with low computational cost.…”

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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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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“…Some common examples of materials including oxides (CrO 2 and Fe 2 O 3 ) [1,2], transition metal containing pnictides and chalcogenides [3,4], Heusler alloys [5][6][7], doped GaAs [8], and two-dimensional nano-materials [9,10], etc., have been reported to exhibit HM characteristics. In addition, several perovskites including ABeO 3 (A = Na, Ka) [11], CaFeO 3 [12], PrMnO 3 [13] exhibit half-metallicity, governed by the chemical nature, site occupancy and atomic size of the constituent elements.…”

Section: Introductionmentioning

confidence: 99%

Structure, half-metallic and magnetic properties of bulk and (001) surface of Rb₂XMoO₆ (X = Cr, Sc) double perovskites: a DFT + U study

Mebed¹,

Mushtaq²,

Muhammad³

et al. 2022

Phys. Scr.

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Half-metallic (HM) ferromagnets (HM-FMs) with large HM gap and high Curie temperature (TC) have a great importance in the field of spintronics. In this study, the geometric features, electronic structure and magnetism of two new double perovskites (DPs) represented by Rb2XMoO6 (X=Cr, Sc) were explored in bulk phase and (001) surface using quantum mechanical total energy calculations based on density functional theory (DFT). The results showed that Rb2CrMoO6 (RCMO) and Rb2ScMoO6 (RSMO) has an optimized lattice constant of 7.96Å and 8.26 Å, respectively, in the cubic phase (Fm-3m, #225). The cohesive energy Ecoh, formation energy Efor and elastic constants (mechanical) calculations proved that materials are stable. The magnetic properties explored in terms of ground state magnetic coupling, total magnetic moment (M) and atomic magnetic moment (m), exchange energy (J), and Curie temperature. It was found that both materials have ferromagnetic coupling in the ground state, with M of integer value of 8.0 µB (4.0 µB), J value of 47 meV(72 meV) and TC of 365 K (557 K) in Rb2CrMoO6 (Rb2ScMoO6). The electronic properties computed with electronic band structure and density of states demonstrated both DPs to be half-metal with HM gap of 1.61 eV (2.1 eV) in Rb2Cr-based (Rb2Sc-based) system. Finally the electronic and magnetic properties of (001) surfaces were investigated and compared with that of bulk phase. Interestingly, bulk HM property was retained in RSMO, but disappeared in RCMO due the emergence of defect states at Fermi level (EF). The reported results suggest that Rb-based DPs carry some fascinating properties for spin-based devices.

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Microstructure of Batch Hot-Dip Zn-5 Wt Pct Al Coatings: Comparison of Ball-Milling Pretreatment and Conventional Pretreatment

Li,

Zhou,

Zhou

et al. 2024

Metall Mater Trans A

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Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

Cited by 20 publications

References 56 publications

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

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

Structure, half-metallic and magnetic properties of bulk and (001) surface of Rb₂XMoO₆ (X = Cr, Sc) double perovskites: a DFT + U study

Microstructure of Batch Hot-Dip Zn-5 Wt Pct Al Coatings: Comparison of Ball-Milling Pretreatment and Conventional Pretreatment

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Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

Cited by 20 publications

References 56 publications

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

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

Structure, half-metallic and magnetic properties of bulk and (001) surface of Rb2XMoO6 (X = Cr, Sc) double perovskites: a DFT + U study

Microstructure of Batch Hot-Dip Zn-5 Wt Pct Al Coatings: Comparison of Ball-Milling Pretreatment and Conventional Pretreatment

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

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

Structure, half-metallic and magnetic properties of bulk and (001) surface of Rb₂XMoO₆ (X = Cr, Sc) double perovskites: a DFT + U study