Skip to main content
SpringerLink
Log in

A first principles study of Palladium-based full Heusler ferromagnetic Pd2MnSb compound

  • Published:
Optical and Quantum Electronics Aims and scope Submit manuscript

Abstract

Density functional theory (DFT)-based calculations were used to calculate the physical properties of the full Heusler compound Pd2MnSb. The WIEN2K code is used with various approximations, such as generalized Gradient approximation (GGA) and (GGA + U) potentials, to investigate the structural, electronic, and magnetic responses. The unit volume cell is optimized to achieve the ground state energy level. The calculated band structure with both potentials confirms the metallic behavior of the selected compound, Pd2MnSb. The total density of states is also calculated by using these potentials, which confirms their metallic behavior. The calculated partial density of state with GGA and GGA + U potentials confirmed the particular contribution of atoms. We have calculated the magnetic properties with the GGA and GGA + U potentials to find out the total magnetic moment values that are suitable with the available experimental data. The calculated magnetic moments show that Pd2MnSb is a magnetized material. These investigated properties show that Pd2MnSb has metallic magnetized characteristics and is perfectly suitable for the applications of mass storage devices as a ferromagnetic material.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Data Availability

All data is available in the article.

References

  • Bauernschmitt, R., Ahlrichs, R.: Stability analysis for solutions of the closed shell kohn–sham equation. J. Chem. Phys. 104(22), 9047–9052 (1996)

    CAS  ADS  Google Scholar 

  • Bengone, O., Alouani, M., Blöchl, P., Hugel, J.: Implementation of the projector augmented-wave LDA + U method: Application to the electronic structure of NiO. Phys. Rev. B. 62(24), 16392 (2000)

    CAS  ADS  Google Scholar 

  • Bensaid, D., et al.: First-principle investigation of structural, electronic and magnetic properties in Mn2RhZ (Z = Si, Ge, and Sn) Heusler alloys. J. Supercond. Novel Magn. 29(7), 1843–1850 (2016)

    CAS  Google Scholar 

  • Berri, S., et al.: A first-principle study of half-metallic ferrimagnetism in the CoFeTiSb quaternary Heusler compound. J. Magn. Magn. Mater. 354, 65–69 (2014)

    CAS  ADS  Google Scholar 

  • Bibi, R., Zada, Z., Khan, A.A., Azam, S., Irfan, M., Haq, B.U., …, Khan, S.A.: First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the anti and ferromagnetic phase. J. Solid State Chem. 302, 122388 (2021)

    CAS  Google Scholar 

  • Birsan, A.: Magnetism in the new full-heusler compound, Zr2CoAl: A first-principles study. Curr. Appl. Phys. 14(11), 1434–1436 (2014)

    ADS  Google Scholar 

  • Blaha, P., et al.: wien2k. An augmented plane wave + local orbitals program for calculating crystal properties, 60. (2001)

  • Dahmane, F., et al.: Structural, electronic and magnetic properties of Fe2-based full heusler alloys: A first principle study. J. Magn. Magn. Mater. 407, 167–174 (2016)

    CAS  ADS  Google Scholar 

  • Gilleßen, M., Dronskowski, R.: A combinatorial study of full heusler alloys by first-principles computational methods. J. Comput. Chem. 30(8), 1290–1299 (2009)

    PubMed  Google Scholar 

  • Gökoğlu, G.: Ab initio electronic structure of NiCoCrGa half-metallic quaternary Heusler compound. Solid State Sci. 14(9), 1273–1276 (2012)

    ADS  Google Scholar 

  • Graf, T., et al.: Crystal structure of new Heusler compounds. Z. für Anorganische und Allgemeine Chemie. 635(6–7), 976–981 (2009)

    CAS  Google Scholar 

  • Hao, Z., et al.: First-principles calculations of a new half-metallic Heusler alloy FeCrAs. J. Alloys Compd. 820, 153118 (2020)

    CAS  Google Scholar 

  • Kervan, N., Kervan, S.: A first-principle study of half-metallic ferrimagnetism in the Ti2CoGa heusler compound. J. Magn. Magn. Mater. 324(4), 645–648 (2012)

    CAS  ADS  Google Scholar 

  • Kervan, N., Kervan, S.: Half-metallic properties in the Fe2TiP full-heusler compound. Intermetallics. 37, 88–91 (2013)

    CAS  Google Scholar 

  • Khan, A.A., et al.: Investigation of the structural, electrical, optical and magnetic properties of XMg4Mn6O15 (X = K, rb, and Cs) compounds. Mater. Res. Express. 6(6), 066102 (2019)

    CAS  ADS  Google Scholar 

  • Khan, A.A., Zada, Z., Reshak, A.H., Ishaq, M., Zada, S., Saqib, M., …, Ramli, M.M.: GGA and GGA + U study of ThMn2Si2 and ThMn2Ge2 compounds in a body-centered Tetragonal Ferromagnetic phase. Molecules. 27(20), 7070 (2022a)

    CAS  PubMed  PubMed Central  Google Scholar 

  • Khan, A.A., Reshak, A.H., Zada, Z., Saqib, M., Abbas, Z., Ismail, M., …, Laref, A.: Thermoelectric, structural, electronic, magnetic, and thermodynamic properties of CaZn2Ge2 compound. Eur. Phys. J. Plus. 137(3), 351 (2022b)

    CAS  Google Scholar 

  • Khan, A.A., et al.: Electronic structure, magnetic, and thermoelectric properties of BaMn2As2 compound: A first-principles study. Phys. Scr. 97(6), 065810 (2022c)

    ADS  Google Scholar 

  • Khan, A.A., et al.: Effects of anion-ligands replacement on the structural, electronic and magnetic properties of ThCo2X2 (X = Si, Ge). Chin. J. Phys. 77, 956–964 (2022d)

    CAS  Google Scholar 

  • Khan, A.A., Abbas, Z., Zada, Z., Zada, R., Rehman, M.F.U., Irfan, M., …, Reshak, A.H.: Effect of Eu2 + and Tb2 + doping on structural, photoluminescence, thermodynamic and thermoelectric properties of celestine (SrSO4) phosphors. Mater. Chem. Phys. 299, 127422 (2023)

    CAS  Google Scholar 

  • Krez, J., et al.: Optimization of the carrier concentration in phase-separated half-heusler compounds. J. Mater. Chem. A. 2(33), 13513–13518 (2014)

    CAS  Google Scholar 

  • Kulkova, S.E., et al.: The electronic structure and magnetic properties of full-and half-heusler alloys. Mater. Trans. 47(3), 599–606 (2006)

    CAS  Google Scholar 

  • Larson, P., Mahanti, S., Kanatzidis, M.: Structural stability of Ni-containing half-heusler compounds. Phys. Rev. B. 62(19), 12754 (2000)

    CAS  ADS  Google Scholar 

  • Lei, F., et al.: Half-metallic full-heusler compound Ti2NiAl: A first-principles study. J. Alloys Compd. 509(17), 5187–5189 (2011)

    CAS  Google Scholar 

  • Li, J., et al.: A first principles study on the full-heusler compound cr 2 MnAl. Appl. Phys. Lett. 94(24), 242502 (2009)

    ADS  Google Scholar 

  • Liechtenstein, A.I., Anisimov, V.I., Zaanen, J.: Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators. Phys. Rev. B. 52(8), R5467 (1995)

    CAS  ADS  Google Scholar 

  • Manna, K., et al.: Heusler, weyl and berry. Nat. Reviews Mater. 3(8), 244–256 (2018)

    CAS  ADS  Google Scholar 

  • Munir, J., et al.: Spin-polarized electromagnetic and optical response of full-heusler Co2VZ (Z = Al, be) alloys for spintronic application. Eur. Phys. J. Plus. 136(10), 1–18 (2021)

    Google Scholar 

  • Murtaza, G., Khan, A.A., Al-Anazy, M.M., Laref, A., Mahmood, Q., Zada, Z., Aman, M.: Anionic variations for BaMg 2 X 2 (X = N to Bi) compounds by density functional theory. Eur. Phys. J. Plus. 136, 1–16 (2021)

    Google Scholar 

  • Özdemir, E.G., et al.: The effect of structural changes on half-metallic, elastic and magnetic properties of the FeWGa half-heusler compound via first-principles studies. J. Magn. Magn. Mater. 546, 168872 (2022)

    Google Scholar 

  • Shirakawa, K., Kanomata, T., Kaneko, T.: Effect of hydrostatic pressure on the Curie temperature of the Heusler alloys Au2MnAl and Pd2MnZ (Z = sn and sb). J. Magn. Magn. Mater. 70(1–3), 421–422 (1987)

    CAS  ADS  Google Scholar 

  • Siddique, M., Iqbal, A., Rahman, A.U., Azam, S., Zada, Z., Talat, N.: Mechanical and thermodynamic stability, structural, electronics and magnetic properties of new ternary thorium-phosphide silicides ThSixP1-x: First-principles investigation and prospects for clean nuclear energy applications. Nuclear Eng. Technol. 53(2), 592–602 (2021)

    CAS  Google Scholar 

  • Tawfik, S.A., et al.: Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches. Adv. Theory Simulations. 2(1), 1800128 (2019)

    Google Scholar 

  • Webster, P.J.: Heusler alloys. Contemp. Phys. 10(6), 559–577 (1969)

    CAS  ADS  Google Scholar 

  • Webster, P.J., Ramadan, M.R.I.: Magnetic order in palladium-based heusler alloys part I: Pd2MnIn1 – xSnx and Pd2MnSn1 – xSbx. J. Magn. Magn. Mater. 5(1), 51–59 (1977)

    CAS  ADS  Google Scholar 

  • Webster, P.J., Ziebeck, K.R.A.: Structures of Pd2 – xMnSb—an improved neutron polarizer? J. Magn. Magn. Mater. 15, 473–474 (1980)

    ADS  Google Scholar 

  • Zada, Z., Ullah, H., Zada, R., Khan, A.A., Mahmood, A., Ramay, S.M.: Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr 2 sb 2. Eur. Phys. J. Plus. 136, 1–12 (2021)

    Google Scholar 

  • Zada, Z., Zada, R., Khan, A.A., Saqib, M., Rehman, M.F.U., Ismail, M., …, Faizan, M.: Investigation of electronic structure, magnetic stability, spin coupling, and thermodynamic properties of novel antiferromagnets XMn2Y2 (X = ca, Sr; Y = P, as). J. Mol. Struct. 1268, 133698 (2022a)

    CAS  Google Scholar 

  • Zada, Z., Khan, A.A., Zada, R., Reshak, A.H., Murtaza, G., Saqib, M., …, Bila, J.: First-principles calculations to investigate variation of cationic-ligand LmAl2Ge2 (lm = ca, Y, La and Ce). Indian J. Phys. 96(11), 3151–3159 (2022b)

    CAS  ADS  Google Scholar 

  • Zada, Z., et al.: Cationic variation for LnAl2Si2 (ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory. J. Mol. Struct. 1252, 132136 (2022c)

    CAS  Google Scholar 

  • Zada, Z., Khan, J., Khan, A.A., Reshak, A.H., Ali, D., Rehman, F.U., …, Ramli, M.M.: Structural, thermoelectric, electronic, and magnetic Properties of Pristine Intermetallic Rare-Earth-Based XMn2Si2 (X = Dy, Er) Compounds. ECS J. Solid State Sci. Technol. 12(4), 043012 (2023a)

    ADS  Google Scholar 

  • Zada, Z., Khan, A.A., Reshak, A.H., Zada, S., Ismail, M., Fazal-ur-Rehman, M., …, Ramli, M.M.: Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K = ca, Sr; L = P, as): As substitute source for renewing energy. Phys. B: Condens. Matter. 649, 414470 (2023b)

    CAS  Google Scholar 

  • Zhang, Y., Yang, W.: Comment on generalized gradient approximation made simple. Phys. Rev. Lett. 80(4), 890 (1998)

    CAS  ADS  Google Scholar 

Download references

Acknowledgements

Success of this project depends largely on the encouragement, efforts, determination, and contribution of all authors.

Funding

This research work did not receive any specific grant from funding agencies in the public,

commercial, or not-for-profit sectors.

Author information

Authors and Affiliations

  1. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, 25120, Pakistan

    Zeshan Zada

  2. School of Engineering and Built Environment, Griffith University, Gold Coast Campus, Gold Coast, QLD, 4222, Australia

    Abdul Ahad Khan

  3. Physics Department, College of Science, University of Basrah, Basrah, 61004, Iraq

    Ali H. Reshak

  4. Center of Excellence Geopolymer and Green Technology (CEGeoGTech), University Malaysia Perlis, Kangar, 01007, Perlis, Malaysia

    Ali H. Reshak

  5. Al-Kunooz University College, Basrah, Iraq

    Ali H. Reshak & Muhammad M. Ramli

  6. Department of Physics, RIPHAH International University Lahore, Lahore, Pakistan

    Abdul Munam Khan

  7. Faculty of Material science and Engineering, Kunming University of science and technology, Kunming, 650093, China

    Shakeel Shakeel

  8. Faculty of medicine, Charles university, Pilsen, 30100, Czech Republic

    Dania Ali

  9. Department of Chemistry, Women University Swabi, Gulo dehri sawabi, KP, Pakistan

    Muhammad Ismail

Authors
  1. Zeshan Zada
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Abdul Ahad Khan
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ali H. Reshak
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Abdul Munam Khan
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Shakeel Shakeel
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Dania Ali
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Muhammad Ismail
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Muhammad M. Ramli
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

Abdul Munam Khan: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Visualization, Writing – original draft; Abdul Ahad Khan: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – review & editing; Zeshan Zada: Conceptualization, Data curation, Formal analysis, Supervision, Validation, Visualization, Methodology, Resources, Software, Writing – review & editing; Ali H. Reshak: Formal analysis, Validation, Visualization Investigation, Methodology, Writing – review & editing; Shakeel: Conceptualization, Resources, Validation, Visualization, Writing – review & editing; Dania Ali: Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization; Muhammad Ismail: Formal analysis, Investigation, Methodology, Validation, Visualization; Muhammad M. Ramli: Formal analysis, Investigation, Methodology.

Corresponding author

Correspondence to Ali H. Reshak.

Ethics declarations

Competing interests

The authors declare no competing interests.

Conflict of interest

The author declares no conflict of interests.

Ethical approval

Institutional Review Board Statement: Not applicable.

Additional information

Publisher’s Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zada, Z., Khan, A.A., Reshak, A.H. et al. A first principles study of Palladium-based full Heusler ferromagnetic Pd2MnSb compound. Opt Quant Electron 56, 248 (2024). https://doi.org/10.1007/s11082-023-05463-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11082-023-05463-8

Keywords

Search

Navigation