First-principles study of structural, electronic, and ferroelectric properties of rare-earth-doped BiFeO3

Pugaczowa‐Michalska, M.; Kaczkowski, J.

doi:10.1007/s10853-015-9183-x

Cited by 37 publications

(7 citation statements)

References 66 publications

(114 reference statements)

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“…x Phase was formed. This result is not in complete agreement with data published by other authors, which mostly reported space group Pbnm of the orthorhombic system (Zhang et al, 2006;Suresh & Srinath, 2013); however, the Pbam phase was found in similar systems studied experimentally (Khomchenko et al, 2011;Wang et al, 2019;Singh et al, 2017Singh et al, , 2021 as well as theoretically (Pugaczowa-Michalska & Kaczkowski, 2015) and for this phase, our fitting procedure gave the best agreement to the experimental data.…”

Section: Tablecontrasting

confidence: 70%

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Pikula

Siedliska

Szumiata

et al. 2023

Acta Crystallogr Sect B

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A series of Bi1–x La x FeO3 samples with 0.00 ≤ x ≤ 0.30 was synthesized by the sol–gel method. The effects of lanthanum concentration on the phase formation, microstructure and cycloidal spin ordering were studied using X-ray diffraction, scanning electron microscopy and Mössbauer spectroscopy. The crystal structure of the La-doped bismuth ferrite transformed from rhombohedral R3c (x ≤ 0.05) to a mixture of R3c and cubic Pm 3 m (0.07 ≤ x ≤ 0.15) and finally to a mixture of R3c, Pm 3 m and orthorhombic Pbam (0.20 ≤ x ≤ 0.30). The Pbam phase, with characteristic porous microstructure shown by microscopy images, was observed in Bi1–x La x FeO3 compounds for the first time. Based on the Mössbauer spectroscopy, it was found that the cycloidal spin ordering started to disappear at x = 0.07. With increasing La concentration the share of the cycloid decreased from 100% at 0.00 ≤ x ≤ 0.05 to 0% at x = 0.30. At the beginning, for x ≤ 0.02, the anharmonicity parameter, m, of the cycloidal spin ordering was about 0.5, which is typical of a pure BiFeO3 compound. In the range 0.05 ≤ x ≤ 0.25, the m parameter was of the order of 0.1, which indicated the practically harmonic character of the cycloid. The structural transition at x = 0.07 was accompanied by a substantial increase in magnetization.

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Section: Tablecontrasting

confidence: 70%

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Pikula

Siedliska

Szumiata

et al. 2023

Acta Crystallogr Sect B

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“…The same approach has been used in our previous works on ferroelectric properties of BiFeO 3 [35] and BiAlO 3 [36]. In Table 3 The BEC tensors of BiGaO 3 in the monoclinic Cm and tetragonal P4mm structures are diagonal (P4mm) or almost diagonal (Cm), which indicate that the spontaneous polarization should be along the axial direction.…”

Section: Resultsmentioning

confidence: 99%

Electronic structure, ferroelectric properties, and phase stability of BiGaO3 under high pressure from first principles

Kaczkowski

2016

J Mater Sci

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High-pressure behavior of BiGaO 3 has been investigated from 0 to 20 GPa using density functional theory. It is found that BiGaO 3 undergoes a pressure-induced first-order phase transition from pyroxene (Pcca) to monoclinic (Cm) at 3.5 GPa, and then to rhombohedral (R3c) at 5.2 GPa, and finally to orthorhombic (Pnma) structure at 7.4 GPa. The first phase transition (Pcca ? Cm) agrees well with the experimental results. At 5.2 GPa the possible coexistence of three ferroelectric phases, i.e., monoclinic Cm, tetragonal P4mm, and rhombohedral R3c has been predicted. The calculated values of spontaneous polarization for these phases are of 124.87, 123.48, 88.75 lC/cm 2 for Cm, P4mm, and R3c, respectively.

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“…Further considering the strong correlation effect of 3d electrons in Fe atoms, we used the GGA + U method . This article selects U eff = 4 eV for Fe’s 3d electrons, and the calculated results are highly consistent with theory and experiments. − The interaction between electrons and ions was described by using the projector-augmented wave (PAW) method. 3d 7 4s 1 of Fe, 6s 2 6p 3 of Bi, and 2s 2 2p 4 of O were regarded as the valence electronic.…”

Section: Methodsmentioning

confidence: 99%

Pressure-Induced Phase Diagram and Electronic Structure Evolves during the Insulator–Metal Transition of Bulk BiFeO₃

Zhang,

Dong,

Wen

et al. 2023

Inorg. Chem.

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BiFeO 3 is the most widely known multiferroic at room temperature, possessing both ferroelectricity and antiferromagnetism. It has high Curie temperature and Neél temperature, i.e., 1103 and 643 K, respectively. Despite these unique properties, the pressure-induced phase diagram of bulk BiFeO 3 has remained controversial. Based on the ab initio evolutionary algorithm, we systematically searched for the potential stable structures of bulk BiFeO 3 at 0−50 GPa. It is identified that there are five pressure-induced phase transition sequences R3c−G−AFM → (5GPa) C2/m−G−AFM → (15GPa) Pnma−G−AFM → (24GPa) Pnma− FM → (35GPa) Imma−FM → (45GPa) Cmcm−FM, which provided a comprehensive pressure-induced phase diagram.As the pressure increases, we discovered an interesting phenomenon: a pressure-induced magnetic sequence transition, i.e., BiFeO 3 transitions from an antiferromagnetic to a ferromagnetic sequence. Concurrently, the electronic structure evolves during the insulator−metal transition, influenced not only by the pressure but also by the phase transition. Our research has elucidated the long-standing question of the phase transition sequence of the BiFeO 3 system under pressure and provided theoretical support for the insulator− metal transition.

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First-principles study of structural, electronic, and ferroelectric properties of rare-earth-doped BiFeO3

Cited by 37 publications

References 66 publications

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Electronic structure, ferroelectric properties, and phase stability of BiGaO3 under high pressure from first principles

Pressure-Induced Phase Diagram and Electronic Structure Evolves during the Insulator–Metal Transition of Bulk BiFeO₃

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First-principles study of structural, electronic, and ferroelectric properties of rare-earth-doped BiFeO3

Cited by 37 publications

References 66 publications

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO3

Electronic structure, ferroelectric properties, and phase stability of BiGaO3 under high pressure from first principles

Pressure-Induced Phase Diagram and Electronic Structure Evolves during the Insulator–Metal Transition of Bulk BiFeO3

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Product

Resources

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Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Effect of La doping on the structure and cycloidal spin ordering in multiferroic BiFeO₃

Pressure-Induced Phase Diagram and Electronic Structure Evolves during the Insulator–Metal Transition of Bulk BiFeO₃