yyu jinas Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 1300-5413 2667-467X Van Yüzüncü Yıl Üniversitesi 10.53433/yyufbed.1784889 Material Physics Condensed Matter Modelling and Density Functional Theory Malzeme Fiziği Yoğun Madde Modellemesi ve Yoğunluk Fonksiyonel Teorisi Investigation of the Electronic, Magnetic, and Spin Properties of Mn₃As Compound in Different Crystal Structures Using Density Functional Theory (DFT) Mn3As Bileşiğinin Farklı Kristal Yapılar Altında Elektronik, Manyetik ve Spin Özelliklerinin Yoğunluk Fonksiyonel Teorisi (DFT) ile İncelenmesi https://orcid.org/0000-0002-3667-0976 Duman Übeyt VAN YÜZÜNCÜ YIL ÜNİVERSİTESİ https://orcid.org/0000-0002-2634-3082 Aycibin Murat MERSİN ÜNİVERSİTESİ, MERSİN MESLEK YÜKSEKOKULU, TEKNİK PROGRAMLAR BÖLÜMÜ 04 29 2026 31 257 270 09 19 2025 02 05 2026 Copyright © 1995, Yuzuncu Yil University Journal of the Institute of Natural and Applied Sciences 1995 Yuzuncu Yil University Journal of the Institute of Natural and Applied Sciences

In this study, the electronic and magnetic properties of the Mn–As compound with different crystal structures (orthorhombic, half-Heusler, and full-Heusler) were investigated via Density functional theory (DFT) within the framework of GGA and LSDA potentials. The natural Pnma (63) phase exhibited metallic behavior independent from used potential for exchange-correlation function. The half-Heusler (216) phase displayed half-metallic characteristics in the GGA calculations, with a band gap of 1.071 eV identified in the spin-aşağı channel. In this structure, the compound possesses a total magnetic moment of 1.06 μB. The full-Heusler (225) phase retained its metallic character under both GGA and LSDA; however, it exhibited a band crossing only at he Γ (gamma) high-symmetry pointin the spin-aşağı channel. This structure shows a relatively large and negative total magnetic moment of –4.98 μB. These features make the full-Heusler structure classifiable as an “accidental semimetal” or a “point-contact semimetal.” Overall, the results demonstrate that Mn–As can acquire distinct spintronic functionalities depending on its crystal structure.

Bu çalışmada, Mn-As bileşiğinin farklı kristal yapılardaki bileşiklerinde (ortorombik, yarı-Heusler ve tam Heusler) sahip olduğu elektronik ve manyetik özellikleri Yoğunluk Fonksiyonel Teorisiyle (YFT) GGA ve LSDA potansiyelleri kullanılarak incelenmiştir. Doğal Pnma (63) yapısı, kullanılan potansiyelden bağımsız olarak metalik karakter göstermektedir. Yarı-Heusler (216) yapısı GGA kullanılarak yapılan hesaplamalarda yarı-metalik karakter göstermiş ve spin aşağı kanalında 1.071 eV’luk yasak bant aralığına sahip olduğu görülmüştür. Bileşik bu yapıda 1.06 µB toplam manyetik momente sahiptir. Tam Heusler (225) yapısı ise, GGA ve LSDA potansiyelleri altında metalik karakterini korumakla birlikte, yalnızca spin aşağı durumunda Γ (gamma) yüksek simetri noktasında iletkenlik bandı ve değerlik bandı arasında geçiş gözlenmiştir. Bu yapı -4.98 µB gibi yüksek bir manyetik momente sahiptir. Bu özellikler, tam Heusler yapıyı kazara yarı metal (accidental semimetal) veya nokta-kontak yarı metal (point-contact semimetal) olarak sınıflandırılabilir hale getirmiştir. Sonuçlar, Mn-As bileşiğinin kristal yapısına bağlı olarak farklı spintronik işlevsellikler kazanabileceğini göstermektedir.

 Kristal yapı Manyetik moment Mn-As bileşiği Spintronik Yarı-metalik Crystal structure Half-metallicity Magnetic moment Mn-As compound Spintronic Alijani, V., Ouardi, S., Fecher, G. H., Winterlik, J., Naghavi, S. S., Kozina, X., Stryganyuk, G., Felser, C., Ikenaga, E., Yamashita, Y., Ueda, S., & Kobayashi, K. (2011). Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ (Z = Al, Ga, Si, Ge). Physical Review B, 84(22), 224416. https://doi.org/10.1103/PhysRevB.84.224416 Aull, T., Şaşloğlu, E., & Mertig, I. (2021). First principles design of ohmic spin diodes based on quaternary Heusler compounds. Applied Physics Letters, 118(5), 052403. https://doi.org/10.1063/5.0037085 Baibich, M. N., Broto, J. M., Fert, A., Van Dau, F. N., Petroff, F., Eitenne, P., Creuzet, G., Friederich, A., & Chazelas, J. (1988). Giant magnetoresistance of (001)Fe/(001)Cr magnetic superlattices. Physical Review Letters, 61(21), 2472–2475. https://doi.org/10.1103/PhysRevLett.61.2472 Binasch, G., Grünberg, P., Saurenbach, F., & Zinn, W. (1989). Enhanced magnetoresistance in layered magnetic structures with antiferromagnetic interlayer exchange. Physical Review B, 39(7), 4828–4830. https://doi.org/10.1103/PhysRevB.39.4828 Burke, K. (2012). Perspective on density functional theory. The Journal of Chemical Physics, 136(15), 150901. https://doi.org/10.1063/1.4704546 Chinnadurai, K., & Natesan, B. (2024). Influence of main-group elements on structural, electronic, magnetic and half-metallic properties of DO3-type Mn3Z alloys. Computational Condensed Matter, 38, e00871. https://doi.org/10.1016/j.cocom.2023.e00871 Curtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R. H., Nelson, L. J., Hart, G. L. W., Sanvito, S., Buongiorno-Nardelli, M., Mingo, N., & Levy, O. (2012). AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science, 58, 227–235. https://doi.org/10.1016/j.commatsci.2012.02.002 Felser, C., & Fecher, G. H. (2013). Spintronics: From materials to devices. Springer. https://doi.org/10.1007/978-90-481-3832-6 Galanakis, I., Dederichs, P. H., & Papanikolaou, N. (2002). Slater–Pauling behavior and origin of the half-metallicity of the full-Heusler alloys. Physical Review B, 66(17), 174429. https://doi.org/10.1103/PhysRevB.66.174429 Galanakis, I., & Mavropoulos, P. (2007). Spin-polarization and electronic properties of half-metallic Heusler alloys calculated from first principles. Journal of Physics: Condensed Matter, 19(31), 315213. https://doi.org/10.1088/0953-8984/19/31/315213 Galanakis, I., Özdoğan, K., & Şaşioğlu, E. (2016). Spin-filter and spin-gapless semiconductors: The case of Heusler compounds. AIP Advances, 6(5), 055606. https://doi.org/10.1063/1.4943761 Graf, T., Felser, C., & Parkin, S. S. P. (2011). Simple rules for the understanding of Heusler compounds. Progress in Solid State Chemistry, 39(1), 1–50. https://doi.org/10.1016/j.progsolidstchem.2011.02.001 Hafner, J. (2007). Materials simulations using VASP: A quantum perspective to materials science. Computer Physics Communications, 177(1–2), 6–13. https://doi.org/10.1016/j.cpc.2007.02.045 Hasan, M. Z., & Kane, C. L. (2010). Colloquium: Topological insulators. Reviews of Modern Physics, 82(4), 3045–3067. https://doi.org/10.1103/RevModPhys.82.3045 Jones, R. O. (2015). Density functional theory: Its origins, rise to prominence, and future. Reviews of Modern Physics, 87(3), 897–923. https://doi.org/10.1103/RevModPhys.87.897 Katsnelson, M. I., Irkhin, V. Y., Chioncel, L., Lichtenstein, A. I., & De Groot, R. A. (2008). Half-metallic ferromagnets: From band structure to many-body effects. Reviews of Modern Physics, 80(2), 315–378. https://doi.org/10.1103/RevModPhys.80.315 Kübler, J. (2021). Theory of itinerant electron magnetism (2nd ed.). Oxford University Press. https://doi.org/10.1093/oso/9780192895639.001.0001 Kübler, J., Williams, A. R., & Sommers, C. B. (1983). Formation and coupling of magnetic moments in Heusler alloys. Physical Review B, 28(4), 1745–1755. https://doi.org/10.1103/PhysRevB.28.1745 Manchon, A., Koo, H. C., Nitta, J., Frolov, S. M., & Duine, R. A. (2015). New perspectives for Rashba spin–orbit coupling. Nature Materials, 14(9), 871–882. https://doi.org/10.1038/nmat4360 Marenkin, S. F., Kochura, A. V., Izotov, A. D., & Vasil’ev, M. G. (2018). Manganese pnictides MnP, MnAs, and MnSb are ferromagnetic semimetals: Preparation, structure, and properties. Russian Journal of Inorganic Chemistry, 63(14), 2032–2047. https://doi.org/10.1134/S0036023618140036 Murnaghan, F. D. (1944). The compressibility of media under extreme pressures. Proceedings of the National Academy of Sciences, 30(9), 244–247. https://doi.org/10.1073/pnas.30.9.244 Park, S., & Yang, B. J. (2017). Classification of accidental band crossings and emergent semimetals in two-dimensional noncentrosymmetric systems. Physical Review B, 96(12), 125127. https://doi.org/10.1103/PhysRevB.96.125127 Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Physical Review Letters, 77(18), 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865 Skaftouros, S., Özdoğan, K., Şaşioğlu, E., & Galanakis, I. (2013). Generalized Slater–Pauling rule for the inverse Heusler compounds. Physical Review B, 87(2), 024420. https://doi.org/10.1103/PhysRevB.87.024420 Wollmann, L., Chadov, S., Kübler, J., & Felser, C. (2015). Magnetism in tetragonal manganese-rich Heusler compounds. Physical Review B, 92(6), 064417. https://doi.org/10.1103/PhysRevB.92.064417 Yang, H., Sun, Y., Zhang, Y., Shi, W. J., Parkin, S. S. P., & Yan, B. (2017). Topological Weyl semimetals in the chiral antiferromagnetic materials Mn3Ge and Mn3Sn. New Journal of Physics, 19(1), 015008. https://doi.org/10.1088/1367-2630/aa5487 Young, S. M., Zaheer, S., Teo, J. C. Y., Kane, C. L., Mele, E. J., & Rappe, A. M. (2012). Dirac semimetal in three dimensions. Physical Review Letters, 108(14), 140405. https://doi.org/10.1103/PhysRevLett.108.140405