Magnetic, electronic and mechanical properties of SeXO3 (X = Mn, Ni) with the LSDA + U framework

• Published in: Journal of alloys and compounds 2021-01, Vol.850, p.156674, Article 156674
• Main Author: Cabuk, Suleyman
• Format: Article
• Language: English
• Subjects: Antiferromagnetism; Configurations; DFT; Elastic anisotropy; Elastic properties; Electronic structure; Equations of state; First principles; Magnetic moments; Magnetic properties; Manganese; Mechanical properties; Nickel; SeMnO3; SeNiO3
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2020.156674

We have investigated the influence of the Hubbard (effective) U correction parameter on the structural, local magnetic moment, electronic, mechanical and elastic anisotropy properties of SeXO3 compounds from the first-principles computations. The equilibrium volumes, total energy, bulk moduli and its pressure derivative of the four different magnetic configurations of the SeXO3 compound are assessed by the Murnaghan equation of state fittings. Comparing the ground state of total energy, we have found that the G-type antiferromagnetic configuration in SeXO3 compounds is more stable than other magnetic configurations. Electronic band structure computations indicate that both compounds exhibit a semiconductor behavior. The elastic, polycrystalline elastic and anisotropic properties of both compounds in G-type antiferromagnetic phase were investigated. With the present research, the prediction of these mechanical properties of SeXO3 compounds will guide the elastic constant measurements of these compounds in the future. •Depending on the U parameter, some physical properties of SeXO3 were examined.•Some physical properties of Se(Mn,Ni)O3 have been predicted for the first time.•The elastic parameters reveal that these compounds are mechanical stable.•In the G-AFM phase, both compounds have an indirect band gap.•Our calculated results can be seen as a prediction for future experimental work.