Alkali metal-substituted bismuth-based perovskite compounds: A DFT study

Linh, Nguyen Hoang; Tuấn, Nguyễn Huy; Dũng, Đặng Đức; Bao, Phung Quoc; Cong, Bach Thanh; Thanh, Le Thi Hai

doi:10.1016/j.jsamd.2019.06.005

Cited by 11 publications

(13 citation statements)

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“…32 The simple cubic perovskite with space group Pm 3m (#221) could be oxide based (general formula ABO 3 ) 33 or halide based (general formula ABX 3 ), 34 where A and B are cations, while X is a monovalent halogen anion. 35 The rst-principle calculations were successfully implemented to cubic perovskite compounds to analyze different physical properties. [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54] The substitution of element, 35,36 doping, 10,37,38 or applying hydrostatic pressure [39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] can change the physical properties of cubic perovskites.…”

Section: Introductionmentioning

confidence: 99%

“…35 The rst-principle calculations were successfully implemented to cubic perovskite compounds to analyze different physical properties. [35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54] The substitution of element, 35,36 doping, 10,37,38 or applying hydrostatic pressure [39][40][41][42][43][44][45][46][47][48][49][50][51][52][53] can change the physical properties of cubic perovskites.…”

Section: Introductionmentioning

confidence: 99%

“…Linh et al 35 found that substituting of bigger ionic radius alkali metals (M ¼ Li, Na, and K) to (Bi 0.5 M 0.5 )TiO 3 increased its direct band gap. The substitution of K to Cs site in MCaF 3 (M ¼ K, Cs) improved the optical characteristics by altering the band gap from indirect to direct.…”

Section: Introductionmentioning

confidence: 99%

“… 35 The first-principle calculations were successfully implemented to cubic perovskite compounds to analyze different physical properties. 35–54 The substitution of element, 35,36 doping, 10,37,38 or applying hydrostatic pressure 39–53 can change the physical properties of cubic perovskites. Linh et al 35 found that substituting of bigger ionic radius alkali metals (M = Li, Na, and K) to (Bi 0.5 M 0.5 )TiO 3 increased its direct band gap.…”

Section: Introductionmentioning

confidence: 99%

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Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT

et al. 2021

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT

et al. 2021

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“…BiAlO 3 materials are generally fabricated under extreme conditions. Although the properties of Bi 0.5 Li 0.5 TiO 3 materials are not well known, they exist as a solid solution with enhanced performance properties relative to their host materials 25,26 . Therefore, modified Bi 0.5 Na 0.5 TiO 3 materials exhibit excellent properties highlighting their potential in fabricating electronic devices.The magnetic properties of Bi 0.5 Na 0.5 TiO 3 materials have been investigated recently.…”

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Intrinsic and tunable ferromagnetism in Bi0.5Na0.5TiO3 through CaFeO3-δ modification

Hung

Lam

Nguyen

et al. 2020

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New (1-x)Bi 0.5 na 0.5 tio 3 + xcafeo 3-δ solid solution compounds were fabricated using a sol-gel method. the cafeo 3-δ materials were mixed into host Bi 0.5 na 0.5 tio 3 materials to form a solid solution that exhibited similar crystal symmetry to those of Bi 0.5 na 0.5 tio 3 phases. The random distribution of Ca and fe cations in the Bi 0.5 na 0.5 tio 3 crystals resulted in a distorted structure. The optical band gaps decreased from 3.11 eV for the pure Bi 0.5 na 0.5 tio 3 samples to 2.34 eV for the 9 mol% CaFeO 3-δ -modified Bi 0.5 na 0.5 tio 3 samples. Moreover, the Bi 0.5 na 0.5 tio 3 samples exhibited weak photoluminescence because of the intrinsic defects and suppressed photoluminescence with increasing cafeo 3-δ concentration. Experimental and theoretical studies via density functional theory calculations showed that pure Bi 0.5 na 0.5 tio 3 exhibited intrinsic ferromagnetism, which is associated with the possible presence of Bi, Na, and Ti vacancies and Ti 3+ -defect states. Further studies showed that such an induced magnetism by intrinsic defects can also be enhanced effectively with CaFeO 3-δ addition. This study provides a basis for understanding the role of secondary phase as a solid solution in Bi 0.5 na 0.5 tio 3 to facilitate the development of lead-free ferroelectric materials.The integration of room-temperature ferromagnetic behavior in lead-free ferroelectric materials is a new research trend for the development of green functional materials in smart electronic devices 1,2 . PbTiO 3 -based compounds are one of the most commonly used ferroelectric materials in electronic devices 3 . Therefore, ferroelectric PbTiO 3 -based materials with improved magnetic properties have the potential for the fabrication of next-generation electronic devices.First, the self-organized ferromagnetism of pure ferroelectric PbTiO 3 materials was investigated. The experimental results showed that the weak ferromagnetism in undoped PbTiO 3 nanocrystalline at room temperature resulted from intrinsic defects in events such as O and Ti vacancies 4 . PbTiO 3 thin films also exhibited room-temperature ferromagnetism because of defects in the crystal quality of the film during growth 5 . Shimada et al. predicted that both O and Ti vacancies induce ferromagnetism but through different mechanisms. The ferromagnetism driven by O vacancies originated from the spin-polarized e g state of the nearest Ti atom, whereas that directed by Ti vacancies was attributed to the half-metallic p x state of the nearest O atom 6 . In addition, the ferroelectric property of PbTiO 3 materials at room temperature could be attributed to O vacancies formed on the surfaces, such as vacancies induced ferromagnetism due to local non-stoichiometry and orbital symmetry breaking 7 . Xu et al. conducted first-principle calculations and reported that the O vacancies that formed at the domain wall led to magnetism with a localized spin moment around the vacancies 8 . Second, the conversion of transition metals to ferroelectric PbTiO 3 materials was studied...

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Optical properties of a new binary lead-free ferroelectric semiconductor Bi1/2Na1/2TiO3–Nd1/2Na1/2TiO3 solid solution system

et al. 2022

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Alkali metal-substituted bismuth-based perovskite compounds: A DFT study

Cited by 11 publications

References 40 publications

Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT

Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT

Intrinsic and tunable ferromagnetism in Bi0.5Na0.5TiO3 through CaFeO3-δ modification

Optical properties of a new binary lead-free ferroelectric semiconductor Bi1/2Na1/2TiO3–Nd1/2Na1/2TiO3 solid solution system

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Alkali metal-substituted bismuth-based perovskite compounds: A DFT study

Cited by 11 publications

References 40 publications

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

Intrinsic and tunable ferromagnetism in Bi0.5Na0.5TiO3 through CaFeO3-δ modification

Optical properties of a new binary lead-free ferroelectric semiconductor Bi1/2Na1/2TiO3–Nd1/2Na1/2TiO3 solid solution system

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Product

Resources

About

Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT

Ultra-violet to visible band gap engineering of cubic halide KCaCl₃ perovskite under pressure for optoelectronic applications: insights from DFT