Prediction of the hardest BiFeO<sub>3</sub> from first-principles calculations

Zhang, Runqing; Bai, Lingling; Xie, Xing; Hu, Peiju; Wu, Ziqiao; Dong, Huafeng; Wen, Minru; Wu, Fugen

doi:10.1039/d2cp05817k

Cited by 1 publication

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“…It has elastic properties superior to other isomers, with the hardest Vickers hardness Hv (∼9.12 GPa) among common multiferroic materials. 51 We investigate that the Cc phase has a higher spontaneous polarization value (93.85 μC/cm 2 ) than the ground state phase R3c (as shown in Table 1). Besides, the outstanding properties of the remaining three new structures are still being explored.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…The Fd 3̅ m phase has the highest structural symmetry in bulk BiFeO 3 . It has elastic properties superior to other isomers, with the hardest Vickers hardness Hv (∼9.12 GPa) among common multiferroic materials . We investigate that the Cc phase has a higher spontaneous polarization value (93.85 μC/cm 2 ) than the ground state phase R 3 c (as shown in Table ).…”

Section: Resultsmentioning

confidence: 99%

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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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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

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.

Self Cite

View full text Add to dashboard Cite

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Prediction of the hardest BiFeO₃ from first-principles calculations

Abstract: BiFeO3 is the only material with ferroelectric Curie temperature asnd Néel temperature higher than room temperature, making it one of the most well-studied multiferroic material. Based on an ab initio...

Cited by 1 publication

References 46 publications

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

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

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Prediction of the hardest BiFeO3 from first-principles calculations

Abstract: BiFeO3 is the only material with ferroelectric Curie temperature asnd Néel temperature higher than room temperature, making it one of the most well-studied multiferroic material. Based on an ab initio...

Cited by 1 publication

References 46 publications

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

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

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Prediction of the hardest BiFeO₃ from first-principles calculations

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

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