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 / 61卷 / 06期
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.
引用
收藏
页码：993 / 1005
页数：13
相关论文
共 50 条
  • [21] First-principles study of structural, elastic, electronic and optical properties of cubic perovskite AgXF3 (X = Be, Mg, Ca and Sr) compounds
    Yu, Jianghao
    Chen, Shanjun
    Chen, Yan
    Hou, Jie
    Li, Song
    Shi, Zaifa
    [J]. MATERIALS TODAY COMMUNICATIONS, 2023, 34
  • [22] Study of structural, electronic, magnetic, and elastic properties of GaP and Ga0.75X0.25P (where X = Cr, Mn, and Fe) using DFT studies
    Kaur, Kirandish
    Rani, Anita
    [J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2017, 123 (12):
  • [23] Study of structural, electronic, magnetic, and elastic properties of GaP and Ga0.75X0.25P (where X = Cr, Mn, and Fe) using DFT studies
    Kirandish Kaur
    Anita Rani
    [J]. Applied Physics A, 2017, 123
  • [24] Study of structural and magnetic properties of Sn-doped cobaltite perovskite LaCoO3: experimental and DFT approach
    Murtaza, G.
    Meraj, M. Usman
    Hassan, M.
    Younas, Muhammad
    Aloufi, Nuriyah Mohammed
    Alhummiany, Haya
    Al-Anazy, Murefah Mana
    Alshihri, Abdulaziz A.
    Shah, Syed Tahir Abbas
    Mahmood, Q.
    [J]. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 2024, 35 (20)
  • [25] First -principles investigation of the structural, electronic, magnetic, thermodynamic and optical properties of the cubic Sr 1-x Mn x S ternary alloys
    Hamidane, N.
    Baaziz, H.
    Baddari, K.
    Charifi, Z.
    [J]. COMPUTATIONAL CONDENSED MATTER, 2020, 23
  • [26] A DFT study of structural, electronic, optical, thermal and mechanical properties of cubic perovskite KGeX3 (X = Cl, Br) compound for solar cell applications
    Azeem, Waqar
    Shahzad, Muhammad Khuram
    Wong, Yew Hoong
    Tirth, Vineet
    [J]. PHYSICA SCRIPTA, 2024, 99 (03)
  • [27] Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X =V, Cr, Mn, Fe): insights from ab initio study
    Monir, Mohammed El Amine
    Dahou, Fatima Zohra
    [J]. SN APPLIED SCIENCES, 2020, 2 (03)
  • [28] Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study
    Mohammed El Amine Monir
    Fatima Zohra Dahou
    [J]. SN Applied Sciences, 2020, 2
  • [29] A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)
    Rehman, Zia Ur
    Rehman, Muhammad Awais
    Rehman, Bushra
    Amjad, Mahnoor
    Awais, Muhammad
    Iqbal, Iqra
    Rafique, Anam
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2024, 186
  • [30] A DFT study of structural, electronic, mechanical, phonon, thermodynamic, and H2 storage properties of lead-free perovskite hydride MgXH3(X=Cr, Fe, Mn)
    Rehman, Zia ur
    Rehman, Muhammad Awais
    Rehman, Bushra
    Amjad, Mahnoor
    Awais, Muhammad
    Iqbal, Iqra
    Rafique, Anam
    [J]. Journal of Physics and Chemistry of Solids, 2024, 186
12345