Analysis of the Structural, Electronic and Magnetic Properties of Pd2FeTl

Year 2023, Volume: 36 Issue: 1, 441 - 449, 01.03.2023

Ziya Merdan , Fadime Irmak Balmumcu

https://doi.org/10.35378/gujs.999499

Abstract

The electronic, magnetic and structural properties of Pd2FeTl compound were investigated in this study. The Vienna Simulation Package program was used to perform calculations, based on DFT and Generalized Gradient Approximation. The lattice parameter of 6.360A0 and its magnetic moment value of 3.063μB/f.u. are calculated. The values for the magnetic moment and lattice parameter were found to be in conformity with those in the literature. As electronic properties and band structures were calculated, also the density of state curves compatible with the band structures were drawn. There is no band gap between the energy bands in terms of Pd2FeTl compound and according to the calculations, this compound has a metallic structure.

Keywords

Electronic structure, DFT, GGA-PBE, Magnetic property, Pd2FeTl

References

• [1] Candan, A., “Ru2FeGa Heusler Alaşımının Yapısal, Elektronik, Elastik ve Fonon Özelliklerinin Ilk Prensip Çalışması”, Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 21(6): 1505–1511, (2017).
• [2] Webster, P. J., and Ziebeck, K. R. A., “Magnetic and Chemical Order in Heusler Alloys Containing Cobalt and Titanium”, Journal of Physics and Chemistry of Solids, 34(10): 1647–1654, (1973).
• [3] Idrissi, S., Labrim, H., Ziti, S., and Bahmad, L., “A DFT study of the equiatomic quaternary Heusler alloys ZnCdXMn (X=Pd, Ni or Pt)”, Solid State Communications, 331: 114292, (2021).
• [4] Offernes, L., Ravindran, P., Seim, C. W., and Kjekshus, A., “Prediction of composition for stable half-heusler phases from electronic band-structure analyses”, Journal of Alloys and Compounds, 458: 47-60, (2008).
• [5] Otto, M. J., van Woerden, R. A. M., van der Valk, P. J., Wijngaard, J., van Bruggen, C. F., Haas, C., and Buschow, K. H. J., “Half-metallic ferromagnets. I. structure and magnetic properties of NiMnSb and related inter-metallic compounds”, Journal of Physics: Condensed Matter, 1(13): 2341-2350, (1989).
• [6] Otto, M. J., Feil, H., van Woerden, R. A. M., Wijngaard, J., van der Valk, P.J., Van Bruggen, C.F., and Haas, C., “Electronic structure and magnetic, electrical and optical properties of ferromagnetic heusler alloys”, Journal of Magnetism and Magnetic Materials, 70: 33-38, (1987).
• [7] Villars, P., and Calvert, L. D., “Pearson's handbook of crystallographic data for intermetallic phases”, 2nd Edition, American Society of Metals: Metals Park, OH, Calgary, Kanada, (1991).
• [8] Xu, G. Z., Liu, E. K., Du, Y., Li, G. J., Liu, G. D., Wang, W. H., and Wu, G. H., “A New Spin Gapless Semiconductors Family: Quaternary Heusler Compounds”, A Letters Journal Exploring the Frontiers of Physics, 102 (1): 17707, (2013).
• [9] Eberz, U., Seelentag, W., and Schuster, H. U., “Coloured Ternary and Quaternary Zintl-Phases”, Zeitschrift für Naturforschung B, 35: 1341-1343, (1980).
• [10] Idrissi, S., Labrim, H., Ziti, S., and Bahmad, L., “Characterization of the Equiatomic Quaternary Heusler Alloy ZnCdRhMn: Structural, Electronic, and Magnetic Properties”, Journal of Superconductivity and Novel Magnetism, 33(10): 3087-3095, (2020).
• [11] Xing, N., Gong, Y., Zhang, W., Dong, J., and Li, H., “First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y = Cr, Mn, Fe, Co)”, Computational Materials Science, 45(2): 489–493, (2009).
• [12] Zutic, I., Fabian, J., and Das Sarma, S., “Spintronics: Fundamentals and applications”, Reviews of Modern Physics, 76: 323-410, (2004).
• [13] Idrissi, S., Ziti, S., Labrim, H., and Bahmad L., “The critical magnetic behavior of the new Heusler CoXO2 alloys (X=Cu or Mn): Monte Carlo Study”, Chinese Journal of Physics, 70: 312-323, (2021).
• [14] Idrissi, S., Ziti, S., Labrim, H., and Bahmad L., “Half-Metallicity and Magnetism in the Full Heusler Alloy Fe2MnSn with L21 and XA Stability Ordering Phases”, Journal of Low Temperature Physics, 202: 343-359, (2021).
• [15] Idrissi, S., Bahmad, L., Ziti, S., Labrim, H., El Mekkaoui, N., Khalladi, R., El Housni, I., and Mtougui, S., “Magnetic properties of the new quaternary Heusler compound NbRhCrAl”, Applied Physics A: Materials Science and Processing, 125(5): 306, (2019).
• [16] Idrissi, S., Bahmad, L., Khalladi, R., El Housni, I., El Mekkaoui N., Mtougui S., Labrim, H., and Ziti, S., “Phase diagrams, electronic and magnetic properties of the quaternary Heusler alloy NbRhCrAl”, Chinese Journal of Physics, 60: 549-563, (2019).
• [17] Idrissi, S., Ziti, S., Labrim, H., Bahmad, L., El Housni, I., Khalladi, R., Mtougui, S., and El Mekkaoui, N., “Half–metallic behavior and magnetic proprieties of quaternary Heusler alloys YFeCrZ (Z=Al ,Sb and Sn )”, Journal of Alloys and Compounds, 820: 153373, (2020).
• [18] Gilleßen, M., “Über die quantenchemischen Untersuchungen einiger ternarer intermetallischer Verbindungen”, Dissertation (PhD Thesis), Aachen University, Fakultät für Mathematik, Informatik und Naturwissenschaften der RWTH, Aus Aachen, Almanya, (2009).
• [19] Hohenberg, P., and Kohn, W., “Inhomogeneous Electron Gas”, Physical Review Journals Archive, 136: 864-871, (1964).
• [20] Perdew, J. P., Burke, K., and Ernzerhof, M., “Generalized Gradient Approximation Made Simple”, Physical Review Letters, 77: 3865, (1996).
• [21] Perdew, J. P., Burke, K., and Ernzerhof M., “Generalized Gradient Approximation Made Simple”, Physical Review Letters, 78: 1396, (1997).
• [22] Kresse, G., and Hafner, J., “Ab initio molecular dynamics for liquid metals”, Physical Review B, 47: 558–561, (1993).
• [23] Kresse, G., and Hafner, J., “Ab initio molecular-dynamics simulation of the liquid-metalamorphous- semiconductor transition in germanium”, Physical Review B, 49: 14251–14269, (1994).
• [24] Kresse, G., and Furthmüller, J., “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set”, Computational Materials Science, 6: 15–50, (1996).
• [25] Kresse, G., and Furthmüller, J., “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set”, Physical Review B, 54: 11169, (1996).
• [26] Zerrin, T., Kurban, M., Dickson, M. M., Ozkan, M., and Ozkan, C. S., “Suppression of the Shuttle Effect in Li-S Batteries via Magnetron Sputtered TiO Thin Film at the Electrode-Electrolyte Interface”, ACS Applied Energy Materials, 3(2): 1515-1529, (2020).
• [27] Kanlı, M., Kurban, M., Ozdemir, B., Onen, A., and Durgun E., “Single- and multi-layer arsenene as an anode material for Li, Na, and K-ion battery applications”, Computational Materials Science, 186: 110000, (2021).
• [28] Candan, A., and Kurban, M., “Electronic structure, elastic and phonon properites of perovskite-type hydrides MgXH3 (X=Fe, Co) for hydrogen storage”, Solid State Communications, 281: 38-43, (2018).
• [29] Kresse, G., and Joubert, D., “From ultrasoft pseudopotentials to the projector augmented-wave method”, Physical Review B, 59: 1758-1775, (1999).
• [30] Chadi, D. J., and Cohen, M. L., “Special Points in the Brillouin Zone”, Physical Review B, 8(12): 5747-5753, (1973).
• [31] Galanakis, I., Mavropoulos, P., and Dederichs, P. H., “Electronic structure and Slater–Pauling behaviour in half-metallic Heusler alloys calculated from first principles”, Journal of Physics D: Applied Physics, 39: 765, (2006).
• [32] Wolf, S. A., Awschalom, D. D., Buhrman, R. A., Daughton, J. M., Molnar, S. von, Roukes, M. L., Chtchelkanova, A. Y., and Treger, D. M., “Spintronics: A spin-based electronics vision for the future”, Science, 294 (5546): 1488-1495, (2001).
• [33] Şaşıoğlu, E., Sandratskii, L. M., Bruno, P., and Galanakis, I., “Exchange Interactions and Temperature Dependence of Magnetization in half-Metallic Heusler Alloys”, Physical Review B, 72: 184415, (2005).