First-principles study on ferromagnetism in Mn-doped tetragonal BiFeO3

Wang, Q.J.; Tan, Qiuhong; Liu, Y.K.

doi:10.1016/j.commatsci.2015.04.015

Cited by 18 publications

(3 citation statements)

References 35 publications

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“…Further work is required to find a balance between these competing effects. Besides geometry manipulation, the band edge character can also be modified through chemical doping 52,53 , which may be an interesting subject for future work.…”

Section: Discussionmentioning

confidence: 99%

Influence of crystal structure on charge carrier effective masses in BiFeO3

2019

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Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge carrier mobilities. In this work, we compare the photovoltaic prospects of various phases of the multiferroic material BiFeO 3 by evaluating their charge carrier effective masses from first-principles simulations. We identify a tetragonal phase with the promising combination of a large spontaneous polarisation and relatively light charge carriers. From a systematic investigation of the octahedral distortions present in BiFeO 3 , we clarify the relationship between structure and effective masses. This relationship is explained in terms of changes to the orbital character and overlap at the band edges that result from changes in the geometry. Our findings suggest some design principles for how to tune effective masses in BiFeO 3 and similar materials through the manipulation of their crystal structures in experimentally accessible ways. arXiv:1804.02898v2 [cond-mat.mtrl-sci]

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Section: Discussionmentioning

confidence: 99%

Influence of crystal structure on charge carrier effective masses in BiFeO3

2019

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“…Since the typical values of U eff chosen for Fe d orbitals in BFO lie between 3 and 5 eV [25,27,53,54,28,55,15,56,16], the accuracy of calculated unit cell parameters and P s depends more on the choice to use the PBE+U method at all, rather than on the particular value of U eff one chooses. Thus, within the range of U eff usually considered in the context of BFO, we conclude that the crystal structure varies negligibly with U eff .…”

Section: Polarisationmentioning

confidence: 99%

“…For simple bulk BFO, the additional cost is perfectly feasible on modern computer architectures. However, exciting developments in the study of BFO suggest that ferroelectric domains [1,14,9], doping [15,16] and hetero-interfaces [17,18,19,20,21] with this material hold great technological promise. The theoretical investigation of such systems requires large simulation cells, which can be prohibitively expensive using hybrid functionals.…”

Section: Introductionmentioning

confidence: 99%

Effects of the Hubbard U on density functional-based predictions of BiFeO₃properties

Shenton

Bowler

Cheah

2017

J. Phys.: Condens. Matter

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Abstract.First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO. We present a systematic study of the effects of the U parameter on the structural, ferroelectric and electronic properties of BFO. We find that the structural and ferroelectric properties change negligibly in the range of U typically considered for BFO (3-5 eV). In contrast, the electronic structure varies significantly with U. In particular, we see large changes to the character and curvature of the valence band maximum and conduction band minimum, in addition to the expected increase in band gap, as U increases. Most significantly, we find that the t 2g /e g ordering at the conduction band minimum inverts for U values larger than 4 eV. We therefore recommend a U value of at most 4 eV to be applied to the Fe d orbitals in BFO. More generally, this study emphasises the need for systematic investigations of the effects of the U parameter not merely on band gaps but on the electronic structure as a whole, especially for strongly correlated materials.arXiv:1706.04369v2 [cond-mat.mtrl-sci] 9 Apr 2018 2

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