A comparative study on the structural, electronic, and magnetic properties of the cubic Sr-based perovskite SrXO3(X = Mn, Sn, Cr): DFT calculation

被引：1
|
作者：
Ramdane, O. [1 ]
Labidi, M. [1 ,2 ]
Labidi, S. [1 ]
Masrour, R. [3 ]
机构：
[1] Badji Mokhtar Univ, Fac Sci, Dept Phys, LNCTS Lab, Annaba, Algeria
[2] Natl Higher Sch Technol & Engn Annaba, Annaba, Algeria
[3] Sidi Mohamed Ben Abdellah Univ, Fac Sci Dhar El Mahraz, Lab Solid Phys, BP 1796, Fes, Morocco
来源：
JOURNAL OF THE KOREAN CERAMIC SOCIETY | 2024年
关键词：
DFT; Oxide perovskites; Structural; Electronic; Magnetic properties; 1ST PRINCIPLE; THERMOELECTRIC PROPERTIES; SRMO3; M; FE; CO; POLARIZATION;
D O I：
10.1007/s43207-024-00397-7
中图分类号：
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
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.
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页数：13
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