Structural, Electronic, and Mechanical Properties of A₃Mn₂O₇ (A = Sr, Ca): Ab Initio Calculation

Sevket SimsekFaculty of Engineering, Department of Material Science and Engineering, Hakkari University, Hakkari, Turkey; Correspondence[email protected]

Husnu KocFaculty of Sciences, Department of Physics, Siirt University, Siirt, Turkey;

Amirullah M. MamedovNanotechnology Research Center, Bilkent University, Ankara, Turkey; ;International Scientific Center, Baku State University, Baku, Azerbaijan

Ekmel OzbayNanotechnology Research Center, Bilkent University, Ankara, Turkey;

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A. T. Apostolov, I. N. Apostolova & J. M. Wesselinowa. (2021) Multiferroic and phonon properties near the phase transitions of pure and ion-doped Ca3Mn2O7. Phase Transitions 94:10, pages 705-714.
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Neenu Saini, Ruby Jindal & Archana Tripathi. (2023) Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr 3 B 2 O 7 (B = Zr, Mo, Sn, Hf) compounds . Journal of Raman Spectroscopy 54:8, pages 847-856.
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Neenu Saini, Ruby Jindal & Archana Tripathi. (2023) Normal coordinate analysis to study the optical phonons in B-site cation disordered Ruddlesden-Popper Sr3B2O7 (B = V, Cr, Fe, Co) crystals. Solid State Sciences, pages 107209.
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Kejia Yuan, Hanwen Zhang, Qiang Gu, Tianqi Xiao, Zhiyan Li, Winnie Kwai Wong‐Ng, Wei Zhou, Chao Wang, Shouyu Wang & Weifang Liu. (2022) Enhanced magnetism in Ru‐doped hybrid improper perovskite Ca 3 Mn 2 O 7 via experimental and first‐principles study . Journal of the American Ceramic Society 106:4, pages 2455-2465.
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Neenu Saini, Ruby Jindal & Archana Tripathi. (2023) Study of lattice dynamics of bilayered tetragonal Ruddlesden-Popper compounds (Ca, Sr)3Mn2O7. Materials Today Communications 34, pages 105190.
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Mehmet Erzen, Murat Aycibin & Harun Akkus. (2022) Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa 2 O 6 compound . Canadian Journal of Physics 100:12, pages 519-525.
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Saadi Berri, Nadir Bouarissa & Youcef Medkour. (2020) Computational study of structural, electronic, half-metallic and thermodynamic properties of Sr3X2O7 (X = Fe, Mn) compounds. Indian Journal of Physics 95:11, pages 2293-2301.
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R. Chami, A. Lekdadri, L.H. Omari, E.K. Hlil & M. Chafi. (2021) Structural, electronic and magnetic properties of double layered perovskite Sr2BiMn2O7: DFT+U study. Materials Today: Proceedings 37, pages 3946-3950.
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Structural, Electronic, and Mechanical Properties of A₃Mn₂O₇ (A = Sr, Ca): Ab Initio Calculation

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