Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations

Hasan, Md. Zahid; Hossain, Khandaker Monower; Mitro, S.K.; Rasheduzzaman, Md.; Modak, Jibon Krishna; Rayhan, M. A.

doi:10.1007/s00339-020-04219-5

Cited by 32 publications

(6 citation statements)

References 67 publications

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“…If A G = A B = 0, the material is said to be elastically isotropic. As indicated in table 4, both compounds exhibit an anisotropic nature, with ThTiO 3 having a higher degree of anisotropy compared to BaTiO 3 , which is also evident from the aspherical [51] plot in figure 2. However, the bulk modulus for both materials under study is isotropic because the estimated values of B H , B R , and B V are found to be equal, which is crucial for the cubic structure.…”

Section: Compoundsmentioning

confidence: 65%

A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

Solayman,

Islam,

Sarker

et al. 2023

Phys. Scr.

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Different physical characteristics (structural, optical, electronic, and mechanical) of ThTiO3 were explored using DFT and compared to BaTiO3. ThTiO3 has been determined to be mechanically and thermodynamically stable based on the simulation results, which were validated using the Born stability criteria and formation energy. Furthermore, a significant modification in the traits of ThTiO3 has been revealed compared to BaTiO3. For example, after the complete substitution of Ba by Th, in the case of GGA-PBE, the band gap increases from 1.82 eV to 3.37 eV, while in the case of HSE-06, it increases from 3.254 eV to 4.21 eV, also converting from indirect to direct bandgap. Not only that, but ThTiO3 has become an n-type degenerate semiconductor from a conventional semiconductor, which assures potential applications in tunnel diodes, high-frequency transistors, photocatalysts, etc. ThTiO3 is an appropriate material for capacitors, optoelectronic, and high k nanoelectronics devices based on the high dielectric constant value, which is higher than BaTiO3. Moreover, with Th substitution, BaTiO3 transitioned from brittle to ductile, which ensures its suitability for industrial machining processes. Furthermore, this substitution also improved the material’s anisotropic behavior, as the Zener Anisotropy value for ThTiO3 is also higher than BaTiO3. We believe this investigation will open another door in the field of materials for microelectronics and optoelectronics enthusiasts.

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Section: Compoundsmentioning

confidence: 65%

A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

Solayman,

Islam,

Sarker

et al. 2023

Phys. Scr.

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“… 82 The universal anisotropy index yields either zero or positive values, where positive values indicate the material's anisotropic characteristics, and a value of 0 signifies its isotropic properties. 83 A solitary anisotropy index, in contrast to the multiple anisotropy factors assigned to various crystal planes, holds greater appeal due to its simplicity. It can be shown that the Ba 3 SbI 3 compound exhibit elastic anisotropy, and there is a substantial increase in anisotropy with rising pressure.…”

Section: Resultsmentioning

confidence: 99%

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba₃SbI₃ perovskite with exceptional optoelectronic properties

Rahman,

Hasan Toki,

Irfan

et al. 2024

RSC Adv.

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“…In our calculation, values are less than one, proving that the investigated compounds are not isotropic. Meanwhile, Vicker's hardness (H v ) was determined and the results are listed below in table 3 [19].…”

Section: Sample a (å)mentioning

confidence: 99%

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

Haq,

Javed,

Mumtaz

et al. 2024

Phys. Scr.

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The lack of comprehensive literature on the all-important aspect of the elasticity of spinel ferrites led to the hydrothermal synthesis of different (Co, Zn, Ag) spinel ferrites. IR spectroscopy revealed the characteristic absorption bands of metal-oxygen in all three compositions. The shifting of tetrahedral and octahedral bending vibrations towards higher frequencies owes to changes in inter-atomic and inter-ionic distances. Elastic parameters, wave velocities, and Debye temperature have been calculated using IR spectroscopy data. Elastic parameters have been higher for Co ferrites than Zn and Ag ferrites. The Poisson ratio seems to be consistent for different spinel ferrites. Shear wave velocity has been found to be higher than longitudinal wave velocity because perpendicular particle vibrations take higher energy than parallel vibrations. Wave velocities have been found to be higher in Ag ferrites than in the other two compositions. Debye temperature follows the same trend as elastic parameters. Additionally, we have confirmed the mechanical stability of the Co, Zn, and Ag ferrites using the first-principles calculations in the density functional theory (DFT) approach framework. Interestingly, the Co/Zn/Ag ferrites exhibit semiconducting nature with a band gap of 3.96/3.66/0.71 ev. Our study could pave the way for next-generation spintronic devices.

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Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations

Cited by 32 publications

References 67 publications

A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba₃SbI₃ perovskite with exceptional optoelectronic properties

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

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Structural, mechanical, electronic, and anisotropic properties of niobium-doped strontium ferrite: first-principle calculations

Cited by 32 publications

References 67 publications

A deep dive into structural, electronic, optical, and mechanical properties of ATiO3 (A = Ba, Th): DFT insights

A deep dive into structural, electronic, optical, and mechanical properties of ATiO3 (A = Ba, Th): DFT insights

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba3SbI3 perovskite with exceptional optoelectronic properties

Mechanical and thermal response of XFe2O4 (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations

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A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

A deep dive into structural, electronic, optical, and mechanical properties of ATiO₃ (A = Ba, Th): DFT insights

A novel investigation of pressure-induced semiconducting to metallic transition of lead free novel Ba₃SbI₃ perovskite with exceptional optoelectronic properties

Mechanical and thermal response of XFe₂O₄ (X = Zn, Ag and Co) spinel ferrites via IR-spectroscopy and first-principles calculations