Bismuth iron garnet: 
<i>Ab initio</i>
 study of electronic properties

Iori, Federico; Teurtrie, Adrien; Bocher, Laura; Popova, E.; Keller, N.; Stéphan, Odile; Gloter, Alexandre

doi:10.1103/physrevb.100.245150

Cited by 15 publications

(11 citation statements)

References 57 publications

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“…However, like all iron garnet phases, stoichiometric BIG is an insulator. Interestingly, density functional theory calculations predict BIG to be an insulator with several spin gaps in both the valence and the conduction bands, as confirmed via optical absorption experiments . All these features make BIG a potential candidate as a multifunctional material for oxide‐based electronics and tailoring its transport properties from insulator to semiconductor will provide new perspectives of integration into magnetoplasmonic structures or spin‐polarized BIG‐based heterostructures.…”

Section: Introductionmentioning

confidence: 79%

Atmosphere‐Induced Reversible Resistivity Changes in Ca/Y‐Doped Bismuth Iron Garnet Thin Films

Teurtrie

Popova

Koita

et al. 2019

Adv Funct Materials

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Bismuth iron garnet Bi3Fe5O12 (BIG) is a multifunctional insulating oxide exhibiting remarkably the largest known Faraday rotation and linear magnetoelectric coupling. Enhancing the electrical conductivity in BIG while preserving its magnetic properties would further widen its range of potential applications in oxitronic devices. Here, a site‐selective codoping strategy in which Ca2+ and Y3+ substitute for Bi3+ is applied. The resulting p‐ and n‐type doped BIG films combine state‐of‐the‐art magneto‐optical properties and semiconducting behaviors above room temperature with rather low resistivity: 40 Ω cm at 450 K is achieved in an n‐type Y‐doped BIG; this is ten orders of magnitude lower than that of Y3Fe5O12. High‐resolution electron spectromicroscopy unveils the complete dopant solubility and the charge compensation mechanisms at the local scale in p‐ and n‐type systems. Oxygen vacancies as intrinsic donors play a key role in the conduction mechanisms of these doped BIG films. On the other hand, a self‐compensation of Ca2+ with oxygen vacancies tends to limit the conduction in p‐type Ca/Y‐doped BIG. These results highlight the possibility of integrating n‐type and p‐type doped BIG films in spintronic structures as well as their potential use in gas sensing applications.

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Section: Introductionmentioning

confidence: 79%

Atmosphere‐Induced Reversible Resistivity Changes in Ca/Y‐Doped Bismuth Iron Garnet Thin Films

Teurtrie

Popova

Koita

et al. 2019

Adv Funct Materials

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“…An accurate prediction of the band gap is important for the meaningful characterization of defect energetics 35 , 36 . Moreover, several DFT calculations 36 – 38 on Bi-containing oxides have been successfully carried out, including investigations involving defect without the employing spin-orbit coupling.…”

Section: Resultsmentioning

confidence: 99%

First-principles studies of defect behaviour in bismuth germanate

Akande

Bouhali

2022

Sci Rep

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Intrinsic defects are known to greatly affect the structural and electronic properties of scintillators thereby impacting performance when these materials are in operation. In order to overcome this effect, an understanding of the defect process is required for the design of more stable materials. Here we employed density functional theory calculations and the PBE0 hybrid functional to study the structural, electronic,defect process and optical properties of $$\hbox {Bi}_4\hbox {Ge}_3\hbox {O}_{{12}}$$ Bi 4 Ge 3 O 12 (BGO), a well know material used as scintillator. We examined possible intrinsic defects and calculated their formation energy and their impact on the properties that affect the scintillation process. Furthermore, we investigated the effect and role of rare earth element (REE = Nd, Pr, Ce and Tm) doping on the properties of the BGO system. While the PBE functional underestimated the band gap, the PBE0 was found to adequately describe the electronic properties of the system. Out of all the defects types considered, it was found that $$\hbox {Bi}_{{Ge}}$$ Bi Ge antisite is the most favourable defect. Analysis of the effect of this defect on the electronic properties of BGO revealed an opening of ingap states within the valence band. This observation suggests that the $$\hbox {Bi}^{3+}$$ Bi 3 + could be a charge trapping defect in BGO. We found that the calculated dopant substitution formation energy increases with increase in the size of the dopant and it turns out that the formation of O vacancy is easier in doped systems irrespective of the size of the dopant. We analyzed the optical spectra and noted variations in different regions of the photon energy spectra.

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“…The ferrimagnetic insulators like YIG have large electronic band gaps making the most common density functional theory (DFT) methods poorly suited for calculations due to the significant Coulomb interaction. Attempts have been made to calculate the magnetic properties of ferrimagnetic garnets using DFT+U but these could not simultaneously provide the correct electronic and magnetic properties [72][73][74][75].…”

Section: B Garnetsmentioning

confidence: 99%