Insight into the effect of high pressure on multiferroic properties of TmNiO3
| Autor: | Boshi Yuan, Zhixin Sun, Guangyong Jin, Chao Xin, Zhongxiang Hu, Zhi Wei, Hui Li |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Magnetic moment Condensed matter physics Band gap Magnetism Mechanical Engineering Metals and Alloys 02 engineering and technology Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Ferroelectricity 0104 chemical sciences Condensed Matter::Materials Science Mechanics of Materials Materials Chemistry Antiferromagnetism Condensed Matter::Strongly Correlated Electrons Multiferroics Density functional theory 0210 nano-technology |
| Zdroj: | Journal of Alloys and Compounds. 815:152351 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2019.152351 |
| Popis: | The crystal structural trends, electronic structure, magnetism and ferroelectric polarization of TmNiO3 at pressures from 0 to 10 GPa are predicted using density functional theory (DFT) plus Hubbard U study. We investigate how the Hubbard interaction U, and the pressure are affecting the multiferroic of TmNiO3. Magnetic moment and band gap strongly depend on Hubbard interaction U. The calculations show that TmNiO3 has an antiferromagnetic with propagation vector k = (1/2, 0, 1/2) and a spontaneous polarization of 0.84 μC/cm2 when Hubbard U was 8 eV. We further show that the ferroelectric properties of TmNiO3 are attributed to the charge and spin ordering. A strong redistribution of spin density and ions displacement are found with an increase in pressure. Surprisingly, as the pressure increases, the band gap of TmNiO3 are greatly enhanced and the multiferroic properties are reduced. These results presented herein suggest that the TmNiO3 is promising multiferroic material, and open a new way towards the high‒pressure manipulated of multiferroic potentially suitable for magnetoelectric applications. |
| Databáze: | OpenAIRE |
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