Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites $\text{Ca}_2\text{TMIrO}_6$ (TM=Fe, Co) through first principles study
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866917569778155520 |
|---|---|
| author | Touaibia, I. Bouguerra, A. Guenez, W. Chemam, F. |
| author_facet | Touaibia, I. Bouguerra, A. Guenez, W. Chemam, F. |
| contents | This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$ {with monoclinic structure (space group P21/$c$) } in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$ exhibit a monoclinic structure (space group P21/$c$). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00$μ_B$ for Ca$_2$FeIrO$_6$ and 4.00$μ_B$ for Ca$_2$CoIrO$_6$ by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is $1.3^{\circ}$ at 4.82 eV and $-1.21^{\circ}$ at 4.3 eV, and the ellipticity angle is $-1.21^{\circ}$ at 4.3 eV for Ca$_2$FeIrO$_6$. In the case of Ca$_2$CoIrO$_6$, the Kerr rotation angle is $-1.04^{\circ}$ at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_09362 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites $\text{Ca}_2\text{TMIrO}_6$ (TM=Fe, Co) through first principles study Touaibia, I. Bouguerra, A. Guenez, W. Chemam, F. Materials Science This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$ {with monoclinic structure (space group P21/$c$) } in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$ exhibit a monoclinic structure (space group P21/$c$). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00$μ_B$ for Ca$_2$FeIrO$_6$ and 4.00$μ_B$ for Ca$_2$CoIrO$_6$ by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca$_2$FeIrO$_6$ and Ca$_2$CoIrO$_6$. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is $1.3^{\circ}$ at 4.82 eV and $-1.21^{\circ}$ at 4.3 eV, and the ellipticity angle is $-1.21^{\circ}$ at 4.3 eV for Ca$_2$FeIrO$_6$. In the case of Ca$_2$CoIrO$_6$, the Kerr rotation angle is $-1.04^{\circ}$ at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies. |
| title | Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites $\text{Ca}_2\text{TMIrO}_6$ (TM=Fe, Co) through first principles study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.09362 |