First Principles Study of Electron Structure of La_xBa_1-xMnO₃ Crystals

References

• D. Chen et al., Nonstoichiometric oxides as low-cost and highly-efficient oxygen reduction/evolution catalysts for low-temperature electrochemical devices, Chem. Rev. 115 (18), 9869 (2015). DOI: 10.1021/acs.chemrev.5b00073.
   PubMed Web of Science ®Google Scholar
• D. Ji et al., Freestanding crystalline oxide perovskites down to the monolayer limit, Nature 570 (7759), 87 (2019). DOI: 10.1038/s41586-019-1255-7.
   PubMed Web of Science ®Google Scholar
• S. G. Jabarov et al., High-pressure effect on the ferroelectric-paraelectric transition in PbTiO3, Phys. Solid State 53 (11), 2300 (2011). DOI: 10.1134/S1063783411110102.
   Web of Science ®Google Scholar
• D. Lu et al., Synthesis of freestanding single-crystal perovskite films and heterostructures by etching of sacrificial water-soluble layers, Nat. Mater. 15 (12), 1255 (2016). DOI: 10.1038/nmat4749.
   PubMed Web of Science ®Google Scholar
• S. H. Jabarov, High pressure effect on the crystal structure of the BaTiO3, Int. J. Mod. Phys. B. 33 (30), 1950357 (2019). DOI: 10.1142/S0217979219503570.
   Web of Science ®Google Scholar
• S. H. Jabarov, and Y. I. Aliyev, Possibilities of using perovskite structure in modern architecture and carpet weaving, New Design Ideas, 7 (3), 607 (2023).
   Google Scholar
• J. Hwang et al., Perovskites in catalysis and electrocatalysis, Science. 358 (6364), 751 (2017). DOI: 10.1126/science.aam7092.
   PubMed Web of Science ®Google Scholar
• T. Geng, Z. Han, and S. Zhuang, Effective coulomb interaction in LaMnO3, Phys. B Conden. Mat. 405 (17), 3714 (2010). P. DOI: 10.1016/j.physb.2010.05.072.
   Web of Science ®Google Scholar
• D. Fuks et al., Ab initio calculations of atomic an electronic structure of LaMnO and SrMnO, Sol. Stat. Ion. 173 (1–4), 107 (2004). DOI: 10.1016/j.ssi.2004.07.060.
   Web of Science ®Google Scholar
• Y. S. Su et al., Electronic structure of LaMnO3 in the ab initio crystal Hartree-Fock approximation, Phys. Rev. B. 61 (2), 1324 (2000). DOI: 10.1103/PhysRevB.61.1324.
   Web of Science ®Google Scholar
• F. G. Agayev et al., Structure and thermal properties of BaFe11.1In0.9O19 hexaferrite, Phys. B: Cond. Matt. 580, 411772 (2020). DOI: 10.1016/j.physb.2019.411772.
   Web of Science ®Google Scholar
• M. Nicastro, and C. H. Patterson, Exchange coupling in CaMnO3 and LaMnO3 : Configuration interaction and the coupling mechanism, Phys. Rev. B. 65, 205111 (2002).
   Web of Science ®Google Scholar
• Y. Choi et al., Oxygen reduction on LaMnO3-based cathode materials in solid oxide fuel cells, Chem. Mater. 19, 690 (2007).
   Web of Science ®Google Scholar
• N. Ahmed et al., Experimental and theoretical study of electronic, magnetic and mechanical properties ofCubic LaMnO3 under extreme stress, Mater. Res. Express 6 (12), 126123 (2020). DOI: 10.1088/2053-1591/ab5e04.
   Web of Science ®Google Scholar
• M. N. Mirzayev et al., Influence of gamma irradiation on the surface morphology, XRD and thermophysical properties of silicide hexoboride, Mod. Phys. Lett. B. 32 (14), 1850151 (2018). DOI: 10.1142/S0217984918501518.
   Web of Science ®Google Scholar
• G. Sh. Ayyubova, Vibrational properties of indium doped barium hexaferrite at low temperature, Adv. Phys. Res. 2, 108 (2020).
   Google Scholar
• T. Ilyasly, D. Hasanova, H. Huseynova, Glass formation and properties of the glasses of the Ho-As-S system along As2S3-Ho and AsS-Ho cross-sections, New Mat. Comp. Appl. 6, 169 (2022).
   Google Scholar
• S. G. Asadullayeva, Z. A. Jahangirli et al., Optical and dynamic properties of ZnGa2S4, Phys. Stat. Sol. B. 258, 2100101 (2021).
   Google Scholar
• N. A. Ismayilova, and S. Q. Asadullayeva, First principle calculation of magnetic properties of doped Mn:ZnGa2S4, J. Supercond. Nov. Magn. 35 (5), 1107 (2022). DOI: 10.1007/s10948-022-06147-2.
   Web of Science ®Google Scholar
• S. G. Asadullayeva, N. A. Ismayilova, and Q. Y. Eyyubov, Optical and electronic properties of defect chalcopyrite ZnGa2Se4: experimental and theoretical investigations, Sol. Stat. Comm. 356, 114950 (2022). DOI: 10.1016/j.ssc.2022.114950.
   Web of Science ®Google Scholar
• S. G. Asadullayeva et al., Optical and electronic properties of defect chalcopyrite ZnGa2S4, Int. J. Mod. Phys. B. 37, 2450007 (2023).
   Google Scholar
• J. Perdew, K. Burk, and Y. Wang, Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Phys. Rev. B Condens. Matter. 54 (23), 16533 (1996). DOI: 10.1103/physrevb.54.16533.
   PubMed Web of Science ®Google Scholar
• J. P. Perdew, and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phys. Rev. B. 23 (10), 5048 (1981). DOI: 10.1103/PhysRevB.23.5048.]
   Web of Science ®Google Scholar