| A comparative study on the structural, electronic, and magnetic properties of the cubic Sr-based perovskite SrXO3(X = Mn, Sn, Cr): DFT calculation |
O. Ramdane1, M. Labidi1,2, S. Labidi1, R. Masrour3
|
1LNCTS Laboratory, Department of Physics, Faculty of Sciences, Badji Mokhtar University, Annaba, Algeria
2National Higher School of Technology and Engineering-Annaba, Annaba, Algeria
3Laboratory of Solid Physics, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, BP 1796, Fez, Morocco |
|
|
|
Received: January 10, 2024; Revised: March 3, 2024 Accepted: March 24, 2024. Published online: April 22, 2024. |
|
|
|
| ABSTRACT |
|
In this work, we report detailed calculations on the structural, electronic, and magnetic properties of the SrSnO3, SrMnO3, and SrCrO3 using the full-potential linearized augmented plane-wave (FP-LAPW) method implemented in the WIEN2K code. The three materials share the computing of the structural and the electronic properties; however, the magnetic properties were calculated only for both SrMnO3 and SrCrO3 where the SrSnO3 is a non-magnetic material. Furthermore, our results are in good agreement with the available experimental data showing a little error difference on the structural parameters close to 0.04, 0.03, and 0.04 for the SrMnO3, SrCrO3, and the SrSnO3, respectively. |
| Key words:
DFT · Oxide perovskites · Structural · Electronic · Magnetic properties |
|
PDF Links 
Full text via DOI
Download Citation 
