INVESTIGATION OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF THE ALABANDITE MINERAL USING DFT AND DFT+U METHODS
In this theoretical study, the electronic structure, charge distribution, magnetic moment, and types of chemical bonding present in the alabandite mineral were investigated using Density Functional Theory (DFT) and the Hubbard-corrected DFT+U method. A comparative analysis of the DFT and DFT+U methods revealed that α-MnS exhibits antiferromagnetic behavior, with the resulting magnetic moment - i.e., spontaneous magnetization - equal to 0 µB. The analysis of the Electron Localization Function (ELF) indicated the presence of both covalent and ionic bonds in the sample.
1. Г.А. Петраковский, Л.И. Рябинкина, Г.М. Абрамова, Н.И. Киселев, Д.А. Великанов, А.Ф. Бовина. Письма в ЖЭТФ 69, 12, 949 (1999).
2. И.С. Эдельман, О.Б. Романова, Л.И. Рябинкина, Г.М. Абрамова, В.В. Марков. Анизотропия оптического поглощения α-MnS, Физика твердого тела, 2001, том 43, вып. 8
3. Ferretti, A. M., Mondini, S., & Ponti, A. (2016). Manganese sulfide (MNS) nanocrystals: Synthesis, properties, and Applications. In IntechOpen eBooks. https://doi.org/10.5772/65092
4. Ferretti, A. M.; Mondini, S.; Ponti, A. Manganese Sulfide (MnS) Nanocrystals: Synthesis, Properties, and Applications. Advances in Colloid Science; Elsevier, 2017; pp 121−123.
5. Alanazi, A. M., McNaughter, P. D., Alam, F., Vitorica-Yrezabal, I. J., Whitehead, G. F. S., Tuna, F., O‘Brien, P., Collison, D., & Lewis, D. J. (2021). Structural Investigations of α-MnS Nanocrystals and Thin Films Synthesized from Manganese(II) Xanthates by Hot Injection, Solvent-Less Thermolysis, and Doctor Blade Routes. ACS Omega, 6(42), 27716–27725. https://doi.org/10.1021/acsomega.1c02907
6. Yang, X.; Wang, Y.; Wang, K.; Sui, Y.; Zhang, M.; Li, B.; Ma, Y.; Liu, B.; Zou, G.; Zou, B. Polymorphism and Formation Mechanism of Nanobipods in Manganese Sulfide Nanocrystals Induced by Temperature or Pressure. J. Phys. Chem. C 2012, 116, 3292−3297.
7. Yang, X.; Wang, Y.; Sui, Y.; Huang, X.; Cui, T.; Wang, C.; Liu, B.; Zou, G.; Zou, B. Size-Controlled Synthesis of Bifunctional Magnetic and Ultraviolet Optical Rock-Salt MnS Nanocube Superlattices. Langmuir 2012, 28, 17811−17816.
8. Kavcı, O., & Cabuk, S. (2014). First-principles study of structural stability, elastic and dynamical properties of MnS. Computational Materials Science, 95, 99–105. https://doi.org/10.1016/j.commatsci.2014.07.022
9. L.I. Ryabinkina, G.V. Loseva. Phys. Stat. Sol. (a) 80, k179 (1983).
10. Gilbert, T. L. (1975). Generalized Kohn-Sham system in one-matrix functional theory. Physical Review B, 12(12), 2111– 2113.
11. Brockherde, F., Vogt, L., Li, L., Tuckerman, M. E., Burke, K., & Müller, K.-R. (2017). By-passing the Kohn-Sham equations with machine learning. Journal of Chemical Physics, 146(16), 164105.
12. Jain A., Ong S.P., Hautier G. et al. The Materials Project: A materials genome approach to accelerating materials innovation // APL Materials. – 2013. – Vol. 1. – P. 011002. DOI: [10.1063/1.4812323], https://doi.org/10.1063/1.4812323 13. Materials Project Database. MnS (mp-2065, Fm3m). URL:(https://legacy.materialsproject.org/materials/mp-2065 ) (access date: 20.02.2025).
14. Giannozzi, P., et al. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics Condensed Matter, 29(46), 465901. https://doi.org/10.1088/1361-648x/aa8f79
15. C. P. Grimes, F. J. Himpsel, and G. M. S. Kuo, "Electron localization function (ELF) and its role in understanding chemical bonding in transition metal compounds," J. Chem. Phys., vol. 120, no. 14, pp. 6521-6529, Apr. 2004, https://doi.org/10.1063/1.1704304.
16. K. Momma and F. Izumi, "VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data," J. Appl. Crystallogr., 44, 1272-1276 (2011).
17. Abdullahi, Y. Z. (2024). Role of inter-site hubbard interactions in MnS Monolayer: DFT+U+V investigation. GAZI UNIVERSITY JOURNAL OF SCIENCE, 37(3), 1552–1559. https://doi.org/10.35378/gujs.1307490
Copyright (c) 2025 «ACTA NUUz»
This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
.jpg)
1.png)
