Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)

Yadav, Dinesh Kumar; Bhandari, Shalika Ram; Belbase, Bishnu Prasad; Kaphle, Gopi Chandra; P., D.; Ghimire, Madhav Prasad

doi:10.1016/j.commatsci.2019.109168

Cited by 16 publications

(5 citation statements)

References 24 publications

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“…The way of choosing U parameter sometimes fails to capture structural, magnetic and onsite electronic interaction under changing physical conditions. Finally, to confirm the accuracy of present results, mBJ potential is used to resolves the most of the above raised problems [70][71][72] . The form of the mBJ potential is taken as…”

Section: Theoretical and Computational Methods And Experimental Infor...supporting

confidence: 70%

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

Ray

Kaphle

Kumar

et al. 2021

Journal of Alloys and Compounds

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Section: Theoretical and Computational Methods And Experimental Infor...supporting

confidence: 70%

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

Ray

Kaphle

Kumar

et al. 2021

Journal of Alloys and Compounds

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“…Generalized Gradient Approximation (GGA) [30] was employed, with the Coulomb interaction included in the GGA+U approach (U Fe = 4.5eV and U Re = 1 eV) [21]. Spin-Orbital Coupling (SOC) calculations were performed, considering the existence of the orbital d elements, to handle the exchange-correlation potential [31]. Rmt ×Kmax = 7 [32], where R mt represents the minimum radius of the muffin-tin sphere and K max is the greatest wave vector magnitude.…”

Section: Ab-initio Calculations Methodsmentioning

confidence: 99%

First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba₂FeReO₆

Kerrai,

Zaim,

Kerouad

2024

Phys. Scr.

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In this study, we investigate the electronic, magnetic, and optical properties of the Ba2FeReO6 double perovskite using density functional theory within the framework of the full-potential linearized augmented plane Wave method. We employ various approximations including GGA-PBE, GGA + U (Hubbard Coulomb correction), and GGA plus Spin-Orbit coupling (GGA + SOC). The densities of states and spin-polarized band structure reveal a half-metallic behavior with a magnetic moment of 3 μ B for all approximations, with iron and rhenium atoms contributing the most to the overall magnetic moment. Regarding optical properties, it can be stated that the Ba2FeReO6 material exhibits strong absorption and holds potential for application across a wide energy range spanning from visible to ultraviolet light spectra in future spintronics and optoelectronic technologies.

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“…The modified Becke and Johnson potential of Trans and Blaha (TB‐mBJ) 36 was added to the WC approximation to have the accurate forbidden band. The SOC interaction is considered in our calculations 37 . The cutoff energy was set to −6.0 Ry, R MT × K max = 8 with 10 × 10 × 10 Monkhorst‐Pack k ‐mesh in the first Brillouin zone.…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…The SOC interaction is considered in our calculations. 37 The cutoff energy was set to À6.0 Ry, R MT Â K max = 8 with 10 Â 10 Â 10 Monkhorst-Pack k-mesh in the first Brillouin zone. The complex dielectric functions (the real ε 1 (ω) and imaginary ε 2 (ω) parts) are calculated to determine the optical properties of X 2 TeY 6 double HPs.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
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Summary In this paper, the crystal structures, thermodynamic stability, electronic densities of states, band structures, and optical properties of the nontoxic Pb‐free vacancy ordered double perovskites halides X2TeY6 (X = Cs, Rb, and Y = I, Br, Cl) were investigated using first‐principles calculations. It was found that at Γ point, the conduction band splits into two bands upon inclusion of spin‐orbit coupling (SOC) interaction for X2TeY6 compound. Besides, the highest occupied molecular orbital is unchanged for all studied compounds except that of X2TeI6, which is shifted from W to X point. Our findings appear to be well supported by the experimental data (Annalise E. Maughan et al., J Am Chem Soc. 2016;138:8453‐8464). This shows a contradiction with the theoretical work found by Malak Azmat Ali et al., Int. J. Energy Res. 2020;45:8448‐8455. Hence, the inclusion of SOC is crucial for the correct characterization of the electronic properties of the X2TeY6 compound. Otherwise, the absorption coefficients shift to the visible region by the substitution of Cl by Br and I ions. Thus, the excellent absorption coefficients percentages of Cs2TeI6 (62%‐75%) and Rb2TeI6 (57%‐76%) along the visible region, their suitable forbidden bands (1.422 eV for Cs2TeI6, and 1.469 eV for Rb2TeI6) and their high stabilities make both Cs2TeI6 and Rb2TeI6 as new potential candidates' compounds for single‐junction solar cells.

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Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)

Cited by 16 publications

References 24 publications

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba₂FeReO₆

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
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Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)

Cited by 16 publications

References 24 publications

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba2FeReO6

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X 2 TeY 6 ( X = Cs , Rb , and Y = I , Br , Dahbi1, Tahiri2, Bounagui3 et al. 2022Intl J of Energy Research43030View full textAdd to dashboardCite

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Effects of electron-correlation, spin-orbit coupling, and modified Becke-Johnson potential in double perovskites SrLaBB′O6(B = Ni, Fe; B′ = Os, Ru)

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

First-principales study of the structural, magnetic and optoelectronic properties of double perovskite Ba₂FeReO₆

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X ₂ TeY ₆ ( X = Cs , Rb , and Y = I , Br ,
Dahbi
¹
,
Tahiri
²
,
Bounagui
³

et al. 2022
Intl J of Energy Research
43
0
3
0
View full text Add to dashboard Cite