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

A Parveen, Z Abbas, S Hussain, SF Shaikh, M Aslam… - Micromachines, 2023 - mdpi.com
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 …

Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation

LHS Lacerda, SR de Lazaro - Journal of Photochemistry and Photobiology …, 2020 - Elsevier
In this work, ab initio simulations based on DFT were performed to evaluate the electronic
and optical properties of new multiferroic materials obtained from the A and B cations …

[HTML][HTML] Magnetic, electronic, ferroelectric, structural and topological analysis of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: theoretical evidences of …

LH da Silveira Lacerda, RAP Ribeiro… - Journal of Magnetism …, 2019 - Elsevier
Multiferroic materials, such as the BiFeO 3, have been investigated as emergent material to
technological purposes. Other multiferroic materials reported in literature are PbNiO 3, NiTiO …

Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency

LH da Silveira Lacerda, SR de Lazaro - Journal of Materials Science, 2020 - Springer
In the context of the development of materials, morphology control represents an important
tool for tuning their properties, thus enabling their application on photocatalysis, energy …

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

LH da Silveira Lacerda, SR de Lazaro - Journal of Magnetism and Magnetic …, 2018 - Elsevier
Multiferroic materials have been investigated as emergent materials to application on new
technologies, mainly BiFeO 3 material, the most important multiferroic material actually …

Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite

H Cheng, AJ Mao, XR Cheng, H Tian… - Journal of Physics …, 2019 - iopscience.iop.org
We perform the first-principles calculations combined with the particle swarm optimization
algorithm to investigate the high-pressure phase diagrams of Na F 3 (= Mn, Ni, Zn). Two …

Improvement of multiferroic property and change of magnetic ordering in new ANiO3 (A= Ti, Ge, Zr, Sn, Hf and Pb)

LH da Silveira Lacerda, SR de Lazaro - Computational Materials Science, 2018 - Elsevier
In this manuscript, a theoretical methodology was employed to propose new multiferroic
materials by chemical modification in R3c structure resulting on ANiO 3 (A= Ti, Ge, Zr, Sn, Hf …

Magnetoelectric (1-x) AlFeO3-xBaTiO3 solid solutions with ferroelectric relaxor behavior near room temperature

Y Li, YG Wang, N Wang, FL Wang, A Jain - Ceramics International, 2020 - Elsevier
The magnetoelectric ceramics with the composition (1-x) AlFeO 3-xBaTiO 3 ((1-x) AF-xBT,
0≤ x≤ 0.2) have been synthesized by high energy ball milling method. The BaTiO 3 …

DFT simulations to clarify the molecular origin of magnetoelectric coupling in R 3 c materials based on Fe

LH da Silveira Lacerda, SR de Lazaro - New Journal of Chemistry, 2019 - pubs.rsc.org
Multiferroic materials are characterized by the existence of ferroic properties coupled in a
single crystalline phase and represent great promise for the development of spintronics …

Pressure-induced reconstructive phase transitions, polarization with metallicity, and enhanced hardness in antiperovskite MgCNi 3

Y Cui, H Cheng, H Tian, C Li, Y Tang, AJ Mao… - Physical Chemistry …, 2021 - pubs.rsc.org
In general, hydrostatic pressure can suppress electrical polarization, instead of creating
and/or enhancing polarization like strain engineering. Here, a combination of first-principles …