Predictive ab-initio study of optoelectronic and magnetic properties of BaDyO3 new perovskite
| dc.contributor.author | Labdelli, Abbes | |
| dc.date.accessioned | 2023-09-03T05:13:00Z | |
| dc.date.available | 2023-09-03T05:13:00Z | |
| dc.date.issued | 2023 | |
| dc.description.abstract | The full potential linear augmented plane wave (FP-LAPW) method based on density functional theory (DFT), is used to study the structural, optoelectronic and magnetic properties of BaDyO3, in different phases: cubic (space group pm3m), Tetragonal (I4mcm), orthorhombic (Ibmm, pbnm and pnma) with both generalized gradient approximation (LSDA) as well as The DFT-D3 method who gives structural results very close to the experimental, and LSDA+U approaches, where U is on-site Coulomb interaction correction.. We have analyzed the structural parameters, total and partial densities of states. The results show a ferromagnetic ground state for BaDyO3 in LSDA+U due to the strong hybridization effect between Dy-4f and Ba-4f states. The integer value of the total magnetic moment is one of the significance of the semiconductor nature of this material. Furthermore, the results obtained, make the orthorhombic BaDyO3 a promising candidate for application in spintronic. | ar |
| dc.identifier.issn | 2170-16X | |
| dc.identifier.issn | 2588-2082 | |
| dc.identifier.uri | http://hdl.handle.net/123456789/14845 | |
| dc.language.iso | en | ar |
| dc.publisher | Oum-El-Bouaghi University | ar |
| dc.subject | FP-LAPW | ar |
| dc.subject | mBJ | ar |
| dc.subject | G-type antiferromagnetic | ar |
| dc.subject | Orthorhombic | ar |
| dc.subject | Electronic structure | ar |
| dc.subject | LSDA+U | ar |
| dc.title | Predictive ab-initio study of optoelectronic and magnetic properties of BaDyO3 new perovskite | ar |
| dc.type | Article | ar |