Exploring the structural, electronic, and magnetic properties of cation-ordered 
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Rout, Paresh C.; Srinivasan, Varadharajan

doi:10.1103/physrevb.100.245136

Cited by 15 publications

(6 citation statements)

References 45 publications

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“…It is previously established that deviation of 3 d -O-5 d bond angles from the perfect geometry of the high cubic symmetry structure ( ) in a distorted DPOs lead to a strong AFM superexchange coupling between magnetic ions, which results in a FiM ordering 46 , 50 – 54 and large structural distortions enhance the FiM ordering temperature 55 – 57 . Therefore, we displayed the DFT relaxed three peculiar TM-O-Ir bond angles on and octahedron for undoped, Cr-doped, Mn-doped, and Fe-doped LNIO materials in Fig.…”

Section: Resultsmentioning

confidence: 99%

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

Nazir

2021

Sci Rep

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Using density functional theory calculations, we found that recently high-pressure synthesized double perovskite oxide $$\text {Lu}_2 \text {NiIrO}_6$$ Lu 2 NiIrO 6 exhibits ferrimagnetic (FiM) Mott-insulating state having an energy band gap of 0.20 eV which confirms the experimental observations (Feng et al. in Inorg Chem 58:397–404, 2019). Strong antiferromagnetic superexchange interactions between high-energy half-filled $$\text {Ni}^{+2}$$ Ni + 2 -$$e_g^2\uparrow$$ e g 2 ↑ and low-energy partially filled $$\text {Ir}^{+4}\,t_{2g}^3\uparrow t_{2g}^2\downarrow$$ Ir + 4 t 2 g 3 ↑ t 2 g 2 ↓ orbitals, results in a FiM spin ordering. Besides, the effect of 3d transition metal (TM = Cr, Mn, and Fe) doping with 50% concentration at Ni sites on its electronic and magnetic properties is explored. It is established that smaller size cation-doping at the B site enhances the structural distortion, which further gives strength to the FiM ordering temperature. Interestingly, our results revealed that all TM-doped structures exhibit an electronic transition from Mott-insulating to a half-metallic state with effective integral spin moments. The admixture of Ir 5d orbitals in the spin-majority channel are mainly responsible for conductivity, while the spin minority channel remains an insulator. Surprisingly, a substantial reduction and enhancement of spin moment are found on non-equivalent Ir and oxygen ions, respectively. This leads the Ir ion in a mixed-valence state of $$+4$$ + 4 and $$+5$$ + 5 in all doped systems having configurations of $$5d^5$$ 5 d 5 ($$t_{2g}^3\uparrow t_{2g}^2\downarrow$$ t 2 g 3 ↑ t 2 g 2 ↓ ) and $$5d^4$$ 5 d 4 ($$t_{2g}^2\uparrow t_{2g}^2\downarrow$$ t 2 g 2 ↑ t 2 g 2 ↓ ), respectively. Hence, the present work proposes that doping engineering with suitable impurity elements could be an effective way to tailor the physical properties of the materials for their technological potential utilization in advanced spin devices.

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Section: Resultsmentioning

confidence: 99%

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

Nazir

2021

Sci Rep

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“…For the BFCO films with the rock‐salt ordering of Fe and Cr cations, the band gap was 1.5 eV which is ideally suited for photovoltaic power conversion, and a power conversion efficiency (PCE) of 8 % was experimentally obtained for this material. To date, this PCE value is the record PCE for FE oxides . The experimental performance of BFCO thin films with a disordered Fe/Cr arrangement is much worse, with a band gap of 2.75 eV and PCE of ∼0.5 %.…”

Section: Band Gap Engineering Through Cation Ordering and In Non‐peromentioning

confidence: 90%

“…Achievement of the desired material properties through the manipulation of atomic arrangement such as layering and ordering has been a long‐time focus of materials research. This approach has also proved to be fruitful in the studies of photoferroelectrics, with first‐principles investigations revealing that strong effects on the band gap can be obtained by changing the arrangements of the cation in FE oxides …”

Section: Band Gap Engineering Through Cation Ordering and In Non‐peromentioning

confidence: 99%

“…For example, experimental work showed that thin film deposition conditions can be varied to control the ordering of Fe and Cr ions in Bi(Fe 1/2 Cr 1/2 )O 3 (BFCO) thin films . For the BFCO films with the rock‐salt ordering of Fe and Cr cations, the band gap was 1.5 eV which is ideally suited for photovoltaic power conversion, and a power conversion efficiency (PCE) of 8 % was experimentally obtained for this material.…”

Section: Band Gap Engineering Through Cation Ordering and In Non‐peromentioning

confidence: 99%

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First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides

Grinberg

2020

Israel Journal of Chemistry

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In the last decade there has been a resurgence of activity in the field of photoferroelectrics with a focus on the studies of oxides. Ferroelectric (FE) materials have a spontaneous switchable polarization that can lead to interesting light-matter interactions such as the bulk photovoltaic effect. While a wide range of compositions has been explored for ferroelectrics, until recently, FE oxides were considered to be capable of absorbing UV light only. Playing a key role in the advance of the field, first-principles calculations have guided the experimental materials discovery efforts that have identified a wide variety of visible-light-absorbing oxides. First-principles research efforts have also achieved considerable progress in revealing the interplay between the composition, structure and light absorption properties in these materials, and it is now understood that even small changes in the local environment can lead to large changes in band gap character and magnitude. Here, we survey the first-principles efforts following different band-gap engineering strategies and the advances in the computational methods that have been driven by these studies.

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“…36 Rout et al , established that the C-type AFM Bi 2 FeReO 6 insulator adopts a FiM HM state at a compressive strain of −2.7%. 37 It is theoretically found that La 2 FeMnO 6 exhibits an electronic transition from ferromagnetic (FM) semiconducting to FM HM state for the applied tensile strains, despite the system becoming HM within −8% compressive strain. 38 Moreover, the electronic configurations of Fe and Mn ions change from high to low and intermediate ( S = 1) to high ( S = 2) spin states for the biaxial ([110]) strain range of ±10%.…”

Section: Introductionmentioning

confidence: 99%

Insulator-to-metal transition, magnetic anisotropy, and improved T_C in a ferrimagnetic La₂CoIrO₆: strain influence

Nazir

2024

Phys. Chem. Chem. Phys.

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Exploring the structural, electronic, and magnetic properties of cation-ordered 3d−5d double-perovskite Bi2FeReO6 and

Cited by 15 publications

References 45 publications

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides

Insulator-to-metal transition, magnetic anisotropy, and improved T_C in a ferrimagnetic La₂CoIrO₆: strain influence

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Exploring the structural, electronic, and magnetic properties of cation-ordered 3d−5d double-perovskite Bi2FeReO6 and

Cited by 15 publications

References 45 publications

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

Insulator-to-half metal transition and enhancement of structural distortions in $$\text {Lu}_2 \text {NiIrO}_6$$ double perovskite oxide via hole-doping

First‐principles Studies of Band Gap Engineering in Ferroelectric Oxides

Insulator-to-metal transition, magnetic anisotropy, and improved TC in a ferrimagnetic La2CoIrO6: strain influence

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Insulator-to-metal transition, magnetic anisotropy, and improved T_C in a ferrimagnetic La₂CoIrO₆: strain influence