Skip to main content
SpringerLink
Log in

Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO5 and BiM2PO6 compounds (M=Ni, Co, Mn, Cu): a comparative DFT study

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

Abstract

Nuclear magnetic resonance, hyperfine field, magnetic and optoelectronic properties of BiMPO5 (M=Ni, Co and Mn) and BiM2PO6 (M=Zn, Cu and Mn) compounds are studied by the first principle calculations. In this work, the results of density of states, NMR spectra, spin magnetic moment, spin magnetic susceptibility, hyperfine field, complex dielectric function and electron energy loss spectroscopy (EELS) are presented. The results show that the electronical nature of compounds is insulator or semiconductor. The magnetic and optoelectronic properties of compounds not only originate from the M-(3dx2 − y2) states in the top of the valence band, but also the isotropic magnetic shielding, spin magnetic moments and total hyperfine field of M elements originate from these states. The calculated 31P spin shielding (Knight shielding K (%)) shows a good agreement with the reported experimental value for BiMn2PO6 compound. The optoelectronic and magnetic properties indicate that these materials can be used in the magnetic and optical devices.

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

Access this article

Log in via an institution

Subscribe and save

Springer+ Basic
$34.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or eBook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

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
Fig. 6

Similar content being viewed by others

Code availability

Wien2k software.

References

  • Abraham, F., Ketatni, M.: . Eur. J. Solid State Inorg. Chem. 32, 429–437 (1995)

    Google Scholar 

  • Abraham, F., Boivin, J.C., Mairesse, G., Nowogrocki, G.: The BIMEVOX series: a new family of high performances oxide ion conductors. Solid State Ionics 40–41, 934–937 (1990)

    Google Scholar 

  • Abraham, F., Ketatni, M., Mairesse, G., Mernari, B.: Crystal structure of a new bismuth copper oxyphosphate: BiCu2PO6 . Eur. J. Solid State Inorg. Chem. 31, 313–323 (1994a)

    Google Scholar 

  • Abraham, F., Ketatni, M., Mernari, B.: New compounds in the Bi2O3-MO-P2O5(M = Cu, Ni) systems at 800°C. Adv. Mater 1–2, 223–232 (1994b)

    Google Scholar 

  • Abraham, F., Debruille-Gresse, M.F., Mairesse, G., Nowogrocki, G.: Phase transitions and ionic conductivity in Bi4V2O11 an oxide with a layered structure. Solid State Ionic 28, 529–532 (1988)

  • Abraham, F., Cousin, O., Mentre, O., Ketatni, E.M.: Crystal structure approach of the disordered new compounds Bi1.2M1.2PO5.5 (M=Mn, Co, Zn): the role of oxygen-centered tetrahedral linkage in the structure of bismuth-transition metal oxy-phosphates. J. Solid State Chem. 167, 168–181 (2002)

    Article  ADS  Google Scholar 

  • Ali, A., Khalid, M., Abid, S., Iqbal, J., Tahir, M.N., Rauf Raza, A., Zukerman-Schpector, J., Paixao, M.W.: Facile synthesis, crystal growth, characterization and computational study of new pyridine-based halogenated hydrazones: unveiling the stabilization behavior in terms of noncovalent interactions. Appl. Organometall. Chem. 34(3), e5399–e5414 (2020)

    Article  Google Scholar 

  • Apperley, D., Harris, R., Hodgkinson, P.: Solid state NMR: basic principles and practice. Momentum Press LLC, New York (2012)

    Book  Google Scholar 

  • Ashbrook, S.E., Mckay, D.: Combining solid-state NMR spectroscopy with first-principles calculations—a guide to NMR crystallography. Chem. Commun 52, 7186–7204 (2016)

    Article  Google Scholar 

  • Ashbrook, S.E., Dawson, D.M., Griffin, J.M.: in Local Structural Characterisation: Inorganic Materials Series, (Eds.: D. W. Bruce, D. O’Hare, R. I. Walton), Wiley, West Sussex, 1st Ed., pp. 1–88 (2013)

  • Bashi, M., Rahnamaye Aliabad, H.A.: Investigation of 205Tl NMR shielding, structural, and electronical properties in thallium halides by applying PBE-GGA, YS-PBE0 and mBJ functionals. Magnet. Resonance Chem. 58(3), 223–231 (2020)

    Article  Google Scholar 

  • Bashi, M., Rahnamaye Aliabad, H.A., Mowlavi, A.A., Ahmad, I.: 127I NMR calculations in binary metal iodides by PBE-GGA, YS-PBE0 and mBJ exchange correlation potentials. Solid State Nucl Magnet Resonance 82, 10–15 (2017a)

    Article  Google Scholar 

  • Bashi, M., Rahnamaye Aliabad, H.A., Mowlavi, A.A., Ahmad, I.: 125Te NMR shielding and optoelectronic spectra in XTe3O8 (X=Ti, Zr, Sn and Hf) compounds: Ab initio calculations. J. Mol. Struct. 1148, 223–230 (2017b)

    Article  ADS  Google Scholar 

  • Bashi, M., Rahnamaye Aliabad, H.A., Maleki, B.: Comparison between optoelectronic spectra and NMR shielding in tellurium based compounds: a FP-LAPW study. Mater. Res. Express 6(10), 106314–106325 (2019)

    Article  ADS  Google Scholar 

  • Bentria, B., Benbertal, D., Beucher, M.B., Masse, R., Mosset, A.: Crystal structure of anhydrous bismuth iodate, Bi(IO3)3. J. Chem. Crystallogr. 11, 867–873 (2003)

    Article  Google Scholar 

  • Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G.K., Marks, L.D.: WIEN2k: an APW+ lo program for calculating the properties of solids. J. Chem. Phys. 152(7), 074101 (2020)

    Article  ADS  Google Scholar 

  • Blinovskov, Y.A., Fotiev, A.A.: The Bi2O3-V2O5 system. Russ. J. Inorg. Chem. 32, 145–146 (1987)

    Google Scholar 

  • Casola, F., Shiroka, T., Feiguin, A., Wang, S., Grbic, M.S., Horvatic, M., Kramer, S., Mukhopadhyay, S., Conder, K., Berthier, C., Ott, H.R., Ronnow, H.M., Ruegg, Ch., Mesot, J.: Field-induced quantum soliton lattice in a frustrated two-leg spin-1/2 ladder. Phys. Rev. Lett. 110, 187201 (2013)

    Article  ADS  Google Scholar 

  • Choi, K.Y., Rwang, J.W., Lemmens, P., Wulferding, D., Shu, G.J., Chou, P.C.: Evidence for dimer crystal melting in the frustrated spin-ladder system BiCu2PO6. Phys. Rev. Lett. 110, 117204 (2013)

    Article  ADS  Google Scholar 

  • de Wijs, G.A., Laskowski, R., Blaha, P., Havenith, R.W.A., Kresse, G., Marsman, M.: NMR shielding from density functional perturbation theory: GIPAW versus all-electron calculations. J. Chem. Phys. 146, 064115 (2017)

    Article  ADS  Google Scholar 

  • Grant, C.M., Harris, R.K.: Encyclopedia of NMR. Wiley, New York (1996)

    Google Scholar 

  • Haeberlen, U.: in Advances in Magnetic Resonances, Suppl. 1, High-Resolution NMR in Solids: Selective Averaging( J. S. Waugh, Ed.), Academic Press, New York (1976)

  • Harris, R.K., Wasylishen, R.E., Duer, M.J.: NMR crystallography, John Wiley & Sons (2009)

  • Helgaker, T., Jaszunski, M., Ruud, K.: Ab initio methods for the calculation of NMR shielding and indirect spinminus spin spin coupling constants. Chem. Rev. 99, 293–352 (1999)

    Article  Google Scholar 

  • Hosseini, S.M., Rahnamaye Aliabad, H.A., Kompany, A.: First-principles study of the optical properties of pure α-Al2O3 and La aluminates. Eur. Phys. J. B-Condens. Matter Complex Syst. 43(4), 439–444 (2005)

    Article  Google Scholar 

  • Huang, J., Sleight, A.W.: Synthesis, crystal structure, and optical properties of a new bismuth magnesium vanadate: BiMg2VO6. J. Solid State Chem. 100, 170–178 (1992)

    Article  ADS  Google Scholar 

  • Huang, J., Gu, Q., Sleight, A.W.: Synthesis and characterization of bismuth magnesium phosphate and arsenate: BiMg2PO6 and BiMg2AsO6. J. Solid State Chem. 105, 599–606 (1993)

    Article  ADS  Google Scholar 

  • Jie, Y. C., Eysel, W.: New phases and solid solutions in the systems PbO–Bi2O3–P2O5/As2O5/V2O5. Powder Diffraction, 10(2), 76–80 (1995)

    Article  ADS  Google Scholar 

  • Jones, N.L., Parise, J.P., Flippen, R.B., Sleight, A.W.: Superconductivity at 34K in the K/Ba/Bi/O system. J. Solid State Chem. 78, 319–321 (1989)

    Google Scholar 

  • Ketatni, M.: PhD dissertation. Universite des Sciences et Technologies de Lille, France (1995)

    Google Scholar 

  • Ketatni, M., Abraham, F., Mentre, O.: Channel structure in the new BiCoPO5. Comparison with BiNiPO5. Crystal structure, lone pair localisation and infrared characterisation. Solid State Sci. 1(6), 449–460 (1999a)

    Article  ADS  Google Scholar 

  • Ketatni, M., Mentre, O., Abraham, F.: Crystal structure of BiMOPO4, M= Co, Ni. Lone pair location. Phosphorus Res. Bull. Voi. 10, 155–160 (1999b)

    Article  Google Scholar 

  • Ketatni, E.M., Mernari, B., Abraham, F., Mentre, O.: Crystal structure of BiZn2PO6 Filiation between related compounds. J. Solid State Chem. 153, 48–54 (2000)

    Article  ADS  Google Scholar 

  • Khalid, M., Ali, A., Khan, M.U., Tahir, M.N., Ahmad, A., Ashfaq, M., Hussain, R., de Alcantara Morais, S.F., Braga, A.A.C.: Non-covalent interactions abetted supramolecular arrangements of N-substituted benzylidene acetohydrazide to direct its solid-state network. J. Mol. Struct. 1230, 129827–129838 (2021a)

    Article  Google Scholar 

  • Khalid, M., Ali, A., Din, Z.U., Tahir, M.N., de Alcântara Morais, S.F., Braga, A.A.C., Akhtar, M.N., Imran, M., Rodrigues-Filho, E.: β-Hydroxy carbonyl compounds via aldol reaction: single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior. J. Mol. Struct. 1241, 130650–130660 (2021b)

    Article  Google Scholar 

  • Khan, E., Khalid, M., Gul, Z., Shahzad, A., Tahir, M.N., Asif, H.M., Asim, S., Braga, A.A.C.: Molecular structure of 1,4-bis (substituted-carbonyl) benzene: a combined experimental and theoretical approach. J. Mol. Struct. 1205, 127633 (2020)

    Article  Google Scholar 

  • Kohama, Y., Wang, S., Uchida, A., Prsa, K., Zvyagin, S., Skourski, Y., McDonald, R.D., Balicas, L., Ronnow, H.M., Ruegg, C., Jaime, M.: Anisotropic cascade of field-induced phase transitions in the frustrated spin-ladder system BiCu2PO6.Phys. Rev. Lett 109, 167204 (2012)

    Article  ADS  Google Scholar 

  • Koteswararao, B., Salunke, S., Mahajan, A.V., Dasgupta, I., Bobroff, J.: Spin-gap behavior in the two-leg spin-ladder BiCu2PO6. Phys. Rev. B 76(5), 052402 (2007)

    Article  ADS  Google Scholar 

  • Koteswararao, B., Mahajan, A.V., Alexander, L.K., Bobroff, J.: Doping effects in the coupled, two-leg spin ladder BiCu2PO6. J. Phys.: Condens. Matter 22(3), 035601 (2009)

    ADS  Google Scholar 

  • Laskowski, R., Blaha, P.: Calculations of NMR chemical shifts with APW-based methods. Phys. Rev. B 85, 035132 (2012)

    Article  ADS  Google Scholar 

  • Laskowski, R., Blaha, P.: Calculating NMR chemical shifts using the augmented plane-wave method. Phys. Rev. B 89, 014402–014409 (2014)

    Article  ADS  Google Scholar 

  • Laskowski, R., Blaha, P.: Origin of NMR shielding in fluorides. Phys. Rev. B 85, 245117 (2012)

    Article  ADS  Google Scholar 

  • Laskowski, R., Blaha, P., Tran, F.: Assessment of DFT functionals with NMR chemical shifts. Phys. Rev. B 87, 195130 (2013)

    Article  ADS  Google Scholar 

  • Martineau, C., Senker, J., Taulelle, F.: NMR crystallography. Annu. Rep. NMR Spectrosc 82, 1–57 (2014)

    Article  Google Scholar 

  • Mathews, E., Ranjith, K.M., Baenitz, M., Nath, R.: Field induced magnetic transition in low-dimensional magnets Bi (Ni, Co) PO5. Solid State Commun. 154, 56–59 (2013)

    Article  ADS  Google Scholar 

  • Mauri, F., Pfrommer, B.G., Louie, S.G.: Ab initio theory of NMR chemical shifts in solids and liquids. Phys. Rev. Lett. 77, 5300–5303 (1996)

    Article  ADS  Google Scholar 

  • Mehring, M.: Principles of high resolution NMR in solids, 2nd edn. Springer, Berlin (1983)

    Book  Google Scholar 

  • Mentré, O., Janod, E., Rabu, P., Hennion, M., Leclercq-Hugeux, F., Kang, J., Lee, C., Whangbo, M.-H., Petit, S.: Incommensurate spin correlation driven by frustration in BiCu2PO6. Phys. Rev. B 80(18), 180413 (2009)

    Article  ADS  Google Scholar 

  • Mizrahi, A., Wignacourt, J.-P., Drache, M., Conflant, P.: New phases in the binary system PbO-BiVO4: Pb2BiVO6 and Pb4BiVO8. J. Mater. Chem. 5(6), 901–904 (1995)

    Article  Google Scholar 

  • Mizrahi, A., Wignacourt, J.-P., Steinfink, H.: Pb2BiO2PO4, a new oxyphosphate. J. Solid State Chem. 133(2), 516–521 (1997)

    Article  ADS  Google Scholar 

  • Momma, K., Izumi, F.: VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011)

    Article  Google Scholar 

  • Nath, R., Ranjith, K.M., Roy, B., Johnston, D.C., Furukawa, Y., Tsirlin, A.A.: Magnetic transitions in the spin-5/2 frustrated magnet BiMn2PO6 and strong lattice softening in BiMn2PO6 and BiZn2PO6 below 200 K. Phys. Rev. B 90(2), 024431 (2014)

    Article  ADS  Google Scholar 

  • Nixon, C., Hirsch, N.P., Ormerod, I.E.C., Johnson, G.: Nuclear magnetic resonance. Anaesthesia 41, 131–137 (1986)

    Article  Google Scholar 

  • Novak, P.: Calculation of hyperfine field in Wien2k. Energy 2, 9–15 (2006)

    Google Scholar 

  • Pieper, M.W., Michor, H., Ali, T.: NMR compared to band structure calculations of the quaternary superconductor La3Ni2B2N3-x. Phys. Rev. B 85(21), 214510 (2012)

    Article  ADS  Google Scholar 

  • Proctor, W.G., Yu, G.C.: The dependence of nuclear magnetic resonance frequency upon chemical compound. Phys. Rev. 77, 717–717 (1950)

    Article  ADS  Google Scholar 

  • Radosavljevic, I., Evans, J.S.O., Sleight, A.W.: Synthesis and structure of BiCa2VO6. J. Solid State Chem. 137, 143–147 (1998a)

    Article  ADS  Google Scholar 

  • Radosavljevic, I., Evans, J.S.O., Sleight, A.W.: Synthesis and structure of pyrochlore-type bismuth titanate. J. Solid State Chem. 136(1), 63–66 (1998b)

    Article  ADS  Google Scholar 

  • Radosavljevic, I., Evans, J.S.O., Sleight, A.W.: Synthesis and structure of bismuth copper vanadate, BiCu2VO6. J. Solid State Chem. 141, 149–154 (1998c)

    Article  ADS  Google Scholar 

  • Selwood, P.W.: Magnetochemistry, p. 435. Interscience, New York (1956)

    Google Scholar 

  • Souhassou, M., Espinosa, E., Blessing, R.: Computational studies of crystalline H3PO4. Acta Crst. B 51, 650–660 (1995)

    Article  Google Scholar 

  • Spaldin, N.: Magnetic materials fundamentals and device applications. The Press Syndicate of the University of Cambridge, Cambridge (2003)

    Google Scholar 

  • Spiess, H. W.: in NMR-Basic Principles and Progress (P. Diehl, E. Fluck, and R. Kosfeld, eds.), Vol. 15, p. 55. Springer-Verlag, Berlin (1978)

  • Tariq, S., Raza, A.R., Khalid, M., Rubab, S.L., Khan, M.U., Ali, A., Tahir, M.N., Braga, A.A.C.: Synthesis and structural analysis of novel indole derivatives by XRD, spectroscopic and DFT studies. J. Mol. Struct. 1203, 127438 (2020)

    Article  Google Scholar 

  • Tsirlin, A.A., Rousochatzakis, I., Kasinathan, D., Janson, O., Nath, R., Weickert, F., Geibel, C., Läuchli, A.M., Rosner, H.: Bridging frustrated-spin-chain and spin-ladder physics: quasi-one-dimensional magnetism of BiCu2PO6. Phys. Rev. B 82(14), 144426 (2010)

    Article  ADS  Google Scholar 

  • Volkov, V.V., Zhereb, L.A., Kargin, Y.F., Skorikov, V.M., Tananeav, I.V.: The Bi2O3–P2O5 System. Russ. J. of Inorg. Chem. 28, 1002–1005 (1983)

    Google Scholar 

  • Watanabe, A.: Bi23M4O44. 5 (M= P and V): New oxide-ion conductors with triclinic structure based on a pseudo-fcc subcell. Solid State Ionic 96, 75–81 (1997)

    Article  Google Scholar 

  • Wignacourt, J.P., Drache, M., Conflant, P., Boivin, J.C.: J. Phys Chem. 88, 1933–1938 (1991)

    Google Scholar 

  • Xun, X., Uma, S., Sleight, A.W.: Synthesis and structure of BiMnPO5. J. Alloy. Compd. 338, 51–53 (2002a)

    Article  Google Scholar 

  • Xun, X., Uma, S., Yokochi, A., Sleight, A.W.: Synthesis and structure of new BiMn2MO6 compounds where M=P, As, or V. J. Solid State Chem. 167, 245–248 (2002b)

    Article  ADS  Google Scholar 

  • Yang, Y., Murakami, Y., Nosaka, A.Y., Nosaka, Y.: A novel photocatalyst, BiCu2PO6, for efficient visible-light-driven oxygen evolution. Adv. Technol. Mater. Mater. Process. J. 9(2), 115–118 (2007)

    Google Scholar 

Download references

Acknowledgements

We thank Prof. Blaha of Vienna University of Technology, Austria, for their help in the use of Wien2k.

Funding

The authors have not disclosed any funding.

Author information

Authors and Affiliations

  1. Faculty of Physics and Nuclear Engineering, Shahrood University of Technology, P. O. Box 3619995161, Shahrood, Iran

    F. Amiri-Shookoh & H. Tavakoli-Anbaran

  2. Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran

    H. A. Rahnamaye Aliabad & M. Samsami

Authors
  1. F. Amiri-Shookoh
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. H. A. Rahnamaye Aliabad
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. H. Tavakoli-Anbaran
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. M. Samsami
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

All authors read and approved the final manuscript. F. Amiri-Shookoh performed the computations by using Wien2k software. H. A. Rahnamaye Aliabad supervised the findings of this work and wrote the manuscript. H. Tavakoli-Anbaran performed formal analysis and writing- review and editing. M. Samsami performed formal analysis and writing- review and editing.

Corresponding author

Correspondence to H. A. Rahnamaye Aliabad.

Ethics declarations

Conflict of interest

The authors declare that they have no known competing financial interests.

Additional information

Publisher's Note

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

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Amiri-Shookoh, F., Rahnamaye Aliabad, H.A., Tavakoli-Anbaran, H. et al. Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO5 and BiM2PO6 compounds (M=Ni, Co, Mn, Cu): a comparative DFT study. Opt Quant Electron 54, 350 (2022). https://doi.org/10.1007/s11082-022-03741-5

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11082-022-03741-5

Keywords

Search

Navigation