Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

Lacerda, Luís Henrique da Silveira

doi:10.1016/j.jmmm.2018.06.029

Cited by 14 publications

(5 citation statements)

References 124 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As a consequence, the spin‐orbit coupling (SOC) can be neglected because the spin symmetry is decreased/removed from the coupling effect. The reliability of such interpretation is indicated by the results reported in the literature and its agreement with experimental results 52‐55 …”

Section: Theoretical‐computational Methodologysupporting

confidence: 58%

“…The reliability of such interpretation is indicated by the results reported in the literature and its agreement with experimental results. [52][53][54][55] In this work, the Ilmenite (R-3), Lithium Niobate (LNO-R3c), and corundum (R-3c) structures were evaluated through periodic models based on crystallographic information for FeCrO 3 . [24][25][26] In such models, the Fe and Cr atoms are magnetic due to the existence of unpaired electrons.…”

Section: Computational Methodologymentioning

confidence: 99%

See 1 more Smart Citation

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

Lacerda

Lázaro

2020

J Am Ceram Soc

Self Cite

View full text Add to dashboard Cite

The FeCrO3 is a semiconductor founded in nature as a mineral. Such material exists in three different polymorphs whose properties have been few studied. Therefore, this work has performed a broad computational investigation based on a DFT approach aiming to present the nonreported properties; such as optoelectronic, photocatalytic, and phase stability under pressure. The results have indicated that the magnetic properties of the bulk for the three polymorphs present an antiferromagnetic overall ordering, being the residual magnetism experimentally reported caused by a morphology magnetization and not by a specific surface outcrop. Likewise, as electronic as photocatalytic properties predictions have suggested a bandgap in agreement to interest for applications in chemical processes; however, but the corundum phase has shown a significant photocatalytic activity due to charge carriers’ stability. In particular, the R3c phase of the FeCrO3 has presented a multiferroic behavior, since a magnetoelectric coupling is expected. From all the results exposed in this work, we propose that the FeCrO3 material can be suggested as a high‐level candidate for technological purposes.

show abstract

Section: Theoretical‐computational Methodologysupporting

confidence: 58%

Section: Computational Methodologymentioning

confidence: 99%

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

Lacerda

Lázaro

2020

J Am Ceram Soc

Self Cite

View full text Add to dashboard Cite

show abstract

“…At general, the magnetism in Solid State materials can be successfully described by Direct or Indirect interactions, Exchange interactions and Super Exchange interactions or Goodenough-Kanamori-Anderson (GKA) Rule; all of them, considers the unit cell magnetic resultant to determine the magnetism. However, the structural disorder makes such approaches not enough to predict the magnetism in The magnetic properties for XNiO 3 and NiXO 3 (X = Ti, Ge, Zr, Sn, Hf and Pb) in R3c structures were evaluated by computational methodologies based on DFT [39,40]. The obtained results for J for such materials were presented in Figure 7; as observed, TiNiO 3 , GeNiO 3 , ZrNiO 3 , PbNiO 3 , NiTiO 3 and NiHfO 3 are AFM and, as predicted by DMI interaction, are weakferromagnetic; whereas, the other materials are FM.…”

Section: Magnetism In Corundum-ordered Structure (Linbo 3 -Type Strucmentioning

confidence: 99%

“…The Ising Model methodology to prevision of magnetic properties of Solid State materials was employed by Ribeiro and coauthors [51], Chartier and coauthors [52], Feng and Harrison [53] and Lacerda and de Lazaro [39] to investigate materials and different crystalline structures proving the efficiency of this approach. The high efficiency and almost direct measurement offered by Ising Model indicates it as the best theoretical approach to investigation of magnetic solid state materials.…”

Section: Magnetic Materials Modeling Based On Dftmentioning

confidence: 99%

Magnetic Ordering in Ilmenites and Corundum-Ordered Structures

Lázaro¹,

Lacerda²,

Ribeiro³

2019

Density Functional Theory

View full text Add to dashboard Cite

In the last few years, the multiferroic materials have represented a very important research topic on the design of new technological devices. A better description for this kind of materials involves two or more forms of ferroic orders coupled in a single crystalline structure. The great number of studies in this field is focused on candidates that present the coupling between a magnetic order and ferroelectricity. However, these material classes are a challenging topic on first-principles calculations due to the strong correlation that arose from the unpaired electrons. Furthermore, the partial filling of d or f orbitals reduces a high localization and a strong interaction causing failures on the electronic structure prediction. The investigation of multiferroic materials aims at their application on the development of devices such as actuators, magnetic readers, sensors and data storage. Multiferroic materials are also alternatives to the production of technological applications based on spintronic. Our proposal is to show our experience in DFT simulations for magnetic states applied in oxides of ilmenites and corundum-ordered structures. Theoretical results reported for our group until now showed a good agreement with experimental results for half-metallicity, reduced band-gap, and/or ferromagnetic ordering.

show abstract

“…Undoubtedly, because of the excellent ferroelectric properties, prominent ME coupling, and the facilities to synthesize it, it can easily be grown on SrTiO 3 substrates using epitaxial growth [25]. BiMnO 3 , TbMnO 3 , NiTiO 3 , PbTiO 3 , FeTiO 3 , YMnO 3 , PbVO 3 , PbNiO 3 , BaNiF 4 , TbMn 2 O 5 , LuFe 2 O 4 , and Ca 3 CoMnO 6 are some other examples of multiferroic compounds [26][27][28][29][30][31][32]. Numerous MF compounds are known nowadays, but the crystal structure of these materials is the main hurdle in their development because this property is limited to perovskite, corundum-ordered structures (LiNbO 3 structure-R3c), and ilmenite (R3) [33][34][35].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study

Parveen,

Abbas,

Hussain

et al. 2023

Micromachines

View full text Add to dashboard Cite

One of the primary objectives of scientific research is to create state-of-the-art multiferroic (MF) materials that exhibit interconnected properties, such as piezoelectricity, magnetoelectricity, and magnetostriction, and remain functional under normal ambient temperature conditions. In this study, we employed first-principles calculations to investigate how changing pnictogen elements affect the structural, electronic, magnetic, and optical characteristics of QFeO3 (Q = Bi, P, SB). Electronic band structures reveal that BiFeO3 is a semiconductor compound; however, PFeO3 and SbFeO3 are metallic. The studied compounds are promising for spintronics, as they exhibit excellent magnetic properties. The calculated magnetic moments decreased as we replaced Bi with SB and P in BiFeO3. A red shift in the values of ε2(ω) was evident from the presented spectra as we substituted Bi with Sb and P in BiFeO3. QFeO3 (Q = Bi, P, SB) showed the maximum absorption of incident photons in the visible region. The results obtained from calculating the optical parameters suggest that these materials have a strong potential to be used in photovoltaic applications.

show abstract

Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

Cited by 14 publications

References 124 publications

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

Magnetic Ordering in Ilmenites and Corundum-Ordered Structures

Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study

Contact Info

Product

Resources

About

Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

Cited by 14 publications

References 124 publications

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO3

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO3

Magnetic Ordering in Ilmenites and Corundum-Ordered Structures

Theoretical Justification of Structural, Magnetoelectronic and Optical Properties in QFeO3 (Q = Bi, P, Sb): A First-Principles Study

Contact Info

Product

Resources

About

Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃

A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO₃