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Tailoring the Inherent Magnetism and Thermoelectric Response of Pyrochlore Oxide A2B2O7 (A = Er, B = Ru, Sn, Ge, Pt): A Computational Approach

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Abstract

In this work, the first principle approach is used extensively to scrutinize the magneto-electronic properties of ternary A2B2O7 (A = Er and B = Ru, Sn, Ge, Pt) to explore its significance in spintronics applications. The calculations reveal that Er2Ge2O7 is a half-metallic material with a bandgap of 3.74 eV (↑) and Er2(Sn, Pt)2O7 are magnetic semiconductors, which is promising for spintronic applications. Thermoelectric coefficients such as the figure of merit thermal and electrical conductivities, the Seebeck coefficient (S), are also examined to check the possibility of these materials in the field of thermoelectric. The computed value of ZT reflects (ZT ~ 1) A2B2O7 materials and reveals that such type of materials holds a virtuous route towards thermoelectric applicability.

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References

  1. Subramanian, M.A., Aravamudan, G., Rao, G.V.S.: Prog. Solid State Chem. 15(2), 55 (1983)

    Article  Google Scholar 

  2. Klee, W.E., Weitz, G.: J. Inorg. Nucl. Chem. 31(8), 2367 (1969)

  3. Gschneidner, K.A., Bünzli, J.C.G., Pecharsky, V.K.: Handbook Phys. Chem. Rare Earths 41, 2–527 (2011) 

  4. Trump, B.A., Koohpayeh, S.M., Livi, K.J.T., et al.: Universal geometric frustration in pyrochlores. Nat Commun 9, 2619 (2018). https://doi.org/10.1038/s41467-018-05033-7

    Article  ADS  Google Scholar 

  5. Lu, C., Wu, M., Lin, L., Liu, J.M.: Nat. Sci. Rev. 6(4), 653  (2019)

  6. Hiroi, Z., Yamaura, J.I., Kobayashi, T.C., et al.: J. Phys. Soc. Jpn. 87, 024702 (2018) [13 Pages]

  7. Choe, S.-H., Chol-Jun, Yu., Choe, M., et al.: Phys. Rev. B 102, 035131 (2020)

    Article  ADS  Google Scholar 

  8. Mandal, B.P., Deshpande, S.K., Tyagi, A.K.: J. Mater. Res. 23(4), 911 (2008)

    Article  ADS  Google Scholar 

  9. Ewing, R.C.: J. Appl. Phys. 95, 5949 (2004)

    Article  ADS  Google Scholar 

  10. Fergus, J.W.: Metall. Mater. Trans. E 1, 118 (2014)

    Article  ADS  Google Scholar 

  11. Xu, J., Xi, R., Xu, X., et al.: J. Rare Earths 38(8), 840 (2020)

    Article  Google Scholar 

  12. Anantharaman, A.P., Dasari, H.P.: Ceram. Int. 47(4), 4367 (2021)

  13. Frechero, M.A., Durá, J., Díaz-Guillén, M.R., Moreno, K.J., et al.: J. Non-Cryst. Solids 407, 349 (2015)

    Article  ADS  Google Scholar 

  14. Demianets, L.N., Lobachev, A.N., Emelchenko, G.A.: Germanates of Rare-Earth Elements, Moscow: Nauka (1980)

  15. Freyhardt, H.C., (Ed.), Crystals: growth, properties, and applications. 4. Organic crystals, Germanates, Semiconductors, Springer, Berlin Heidelberg 101–144 (1980)

  16. Saez-Puche, R., Bijkerk, M., Fernandez, F., et al.: J. Solid State Chem. 184, 25 (1992)

    Google Scholar 

  17. Hallas, A.M., Paddison, J.A.M., Silverstein, H.J., et al.: Phys. Rev. B 86, 134431 (2012)

    Article  ADS  Google Scholar 

  18. Zhou, H.D., Bramwell, S.T., Cheng, J.G., et al.: Nat. Commun. 2, 478 (2001)

    Article  ADS  Google Scholar 

  19. Dun, Z.L., Lee, M., Choi, E.S., et al.: Phys. Rev. B 89 064401 (2014) 

  20. Hallas, A.M., Cheng, J.G., Areva Loopez, A.M., et al.: Phys. Rev. Lett. 113, 267205 (2014)

  21. Li, X., Li, W.M., Matsubayashi, K., et al.: Phys. Rev. B 89, 064409 (2014)

    Article  ADS  Google Scholar 

  22. Morosan, E., Fleitman, J.A., Huang, Q., et al.: Phys. Rev. B 77, 224423 (2008)

    Article  ADS  Google Scholar 

  23. Petit, S., Lhotel, E., Canals, B., et al.: Nat. Phys. 12, 746 (2016)

    Article  Google Scholar 

  24. Martins, G.M., Mercone, S., Lobo, R.P., et al.: J. Magn. Magn. Mater. 482, 160 (2019)

  25. Gomez-Garcia, J.F., Escudero, R., Tavizon, G.: J. Solid State Chem. 217, 42–49 (2014)

  26. Zhou, H.D., Wiebe, C.R., Janik, J.A., et al.: Phys. Rev. Lett. 101, 227204 (2008)

    Article  ADS  Google Scholar 

  27. Mirebeau, I., Apetrei, A., Rodríguez-Carvajal, J., et al.: Phys. Rev. Lett. 94, 246402 (2005)

    Article  ADS  Google Scholar 

  28. Pandit, A.K., Ansari, T.H., Singh, R.A.: Mater. Lett. 11, 52–58 (1991)

    Article  Google Scholar 

  29. Zhang, N., Wang, H., Li, Y.D., et al.: J. Alloy. Compd. 683, 387–392 (2016)

    Article  Google Scholar 

  30. Saito, M., Higashinaka, R., Maeno, Y.: Phys. Rev. B 72, 144422 (2005)

    Article  ADS  Google Scholar 

  31. Jungwirth, T., Marti, X., Wadley, P., et al.: Nat. Nanotechnol. 11(3), 231 (2016)

  32. Balke, B., Ouardi, S., Graf, T., et al.: Solid State Commun. 150, 529 (2010)

    Article  ADS  Google Scholar 

  33. Galanakis, I.: Theory of heusler and full-Heusler Compounds. In: Felser, C., Hirohata, A. (eds.) Heusler Alloys. Springer Series in Materials Science, vol 222. Springer, Cham (2016). https://doi.org/10.1007/978-3-319-21449-8_1

  34. Lukashev, P., Kharel, P., Gilbert, S., et al.: Appl. Phys. Lett. 108, 141901 (2016)

    Article  ADS  Google Scholar 

  35. Benaddi, F., Belkharroubi, F., Ramdani, N., et al.: Electronic and magnetic investigation of half-metallic ferrimagnetic full-Heusler Mn2IrGe. Emerg. Mater. 4, 1745 (2016)

  36. Hadji, T., Khalfoun, H., Rached, H., et al.: Comput. Condens. Matter 27, e00557 (2021)

    Article  Google Scholar 

  37. Mishra, A.R., and Pal S.: J. Solid State Chem. 122610 (2021)

  38. Benatmane, S., Bouhafs, B.: Comput. Condens. Matter 19, e00371 (2019)

    Article  Google Scholar 

  39. Monir, A., Baltach, M.E., Abdiche, H., et al.: J. Supercond. Nov. Magn. 30, 2197–2210 (2017)

  40. Kalita, D., Limbu, N., Ram,M., et al.: Mater. Today Commun. 29, 102799 (2021)

    Google Scholar 

  41. El. Amine Monir, M., Khenata, R., Murtaza, G. et al.: Indian J. Phys. 89, 1251 (2015)

  42. Berri, S.: J. Magn. Magn. Mater. 385, 124 (2015)

    Article  ADS  Google Scholar 

  43. Berri, S.: J. Supercond. Nov. Magn. 29(5), 1309 (2016)

    Article  Google Scholar 

  44. Gao, Q., Ma, R.Y., Li, L., et al.: J. Supercond. Nov. Magn. 30, 545 (2017)

    Article  Google Scholar 

  45. Berri, S.: J. Supercond. Nov. Magn. 31(6), 1941 (2018)

    Article  Google Scholar 

  46. Berri, S.: J. Supercond. Nov. Magn. 31, 1941 (2018)

    Article  Google Scholar 

  47. Haid, S., Matougui, M., Benatmane, S., et al.: J. Supercond. Nov. Magn. 34, 2893 (2021)

    Article  Google Scholar 

  48. Haid, S., Bouadjemi, B., Bentata, S., et al.: J. Supercond. Nov. Magn. 31, 3965 (2018)

    Article  Google Scholar 

  49. Berri, S.: J. Supercond. Nov. Magn. 33, 3809 (2020)

    Article  Google Scholar 

  50. El Amine Monir, M., Baltach, H., El Haj Hassan, F., et al.: J. Supercond. Nov. Magn. 32, 2149 (2019)

    Article  Google Scholar 

  51. Berri, S.: J. Sci. Adv. Mater. Dev. 5(3), 378 (2020)

    Google Scholar 

  52. Sebaa, O., Zaoui, Y., Obodo, K.O., et al.: J. Supercond. Nov. Magn. 32, 2913 (2019)

    Article  Google Scholar 

  53. Berri, S.: Comput. Condens. Matter 28, e00586 (2021)

    Article  Google Scholar 

  54. De Groot, R.A., Mueller, F.M., van Engen, P.G., et al.: Phys. Rev. Lett. 50, 2024 (1983)

    Article  ADS  Google Scholar 

  55. Zhong Chong gui, Jiang Qing, Dong Zheng chao, et al.: J. Phys. Chem. (03), 769

  56. Rajwali, K., et al.: J. Mater. Sci.: Mater. Electron. 32(16), 21631 (2021)

    Google Scholar 

  57. Dey, P., Jana, S.S., Anjum, F., Bhattacharya, T., Maiti, T.: Appl. Mater. Today 21, (2020) 100869.

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

  59. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)

  60. Tran, F., Blaha, P.: Phys. Rev. Lett. 102, 5 (2009)

    Google Scholar 

  61. Gaudet, J., Hallas, A.M., Kolesnikov, A.I., et al.: Phys. Rev. B 97, 024415 (2018)

    Article  ADS  Google Scholar 

  62. Berri, S., Gupta, D.C., Bouarissa, N.: Comput. Condens. Matter 32, e00716 (2022)

    Article  Google Scholar 

  63. Ryu, B., Oh, M.-W.: J. Korean Ceram. Soc 53, 273 (2016)

    Article  Google Scholar 

  64. El Amine, M., Monir, Z.B., Riane, H., et al.: Res. Phys. 31, 104942 (2021)

    Article  Google Scholar 

  65. Chen, Z.J., Chen, T.H.: Chinese Phys. B 21, 027103 (2021) 

  66. Perdew, J.P., Zunger, A.: Phys. Rev. B 23, 5048 (1981)

    Article  ADS  Google Scholar 

  67. Tiwari, B., Surendra, M.K., Rao, M.S.R.: Mater. Res. Express 1, 036102 (2014)

  68. Zhang, Y., Yang, J., Cheng, L.: J. Clust. Sci. 29, 301 (2018)

    Article  Google Scholar 

  69. Boukri, K., Ouahrani, T., Badawi, M., et al.: Phys. Chem. Chem. Phys. 22(38), 21909 (2020)

    Article  Google Scholar 

  70. Rui, Hu., Zhou, Z., Sheng, C., Han, S., Yuan, H., Liu, H.: Phys. Lett. A 430, 127986 (2022)

    Article  Google Scholar 

  71. Oyama, T., Muta, H., Uno, M., et al.: J. Alloy. Compd. 372, 65–69 (2004)

    Article  Google Scholar 

  72. Levin, E.M.: Phys. Rev. B 93, 045209 (2016)

    Article  ADS  Google Scholar 

  73. Gao, L.-K., Tang, Y.-L.: ACS Omega 17, 11545 (2021)

    Article  Google Scholar 

  74. Wang, H., Lan, Y.-S., Dai, Bo., et al.: ACS Omega 6(44), 29820–29829 (2021)

    Article  Google Scholar 

  75. Ould Ne, M.L., Boujnah, M., Benyoussef, A., et al.: J. Supercond. Nov. Magn. 30, 1263–1267 (2017)

  76. Reshak, A.H.: J. Alloy. Compd. 670, 1 (2016)

    Article  Google Scholar 

  77. Reshak, A.H.: J. Phys. Chem. Solids 78, 46 (2015)

    Article  ADS  Google Scholar 

  78. Fan, T., Xie, C., Wang, S., Oganov, A.R., Cheng, L.: RSC Adv. 8, 17168 (2018)

    Article  ADS  Google Scholar 

  79. Wang, R.-N., Dong, G.-Y., Wang, S.-F., Fua, G.-S., Wang, J.-L.: Phys. Chem. Chem. Phys. 19, 5797 (2017)

    Article  Google Scholar 

  80. Wang, H., Hsu, J.H., Yi, S.I., et al.: Adv. Mater. 27, 6855 (2015)

    Article  Google Scholar 

  81. Wang, L., Zhang, Z., Liu, Y., et al.: Nat. Commun. 9, 3817 (2018)

    Article  ADS  Google Scholar 

  82. Yamini, S.A., Wang, H., Ginting, D., Mitchell, D.R.G., Dou, S.X., Snyder, G.J.: Thermoelectric Performance of n-Type (PbTe)0.75(PbS)0.15(PbSe)0.1 Composites. ACS Appl. Mater. Interfaces 6, 11476–11483 (2014). https://doi.org/10.1021/am502140h

  83. Berri, S., Bouarissa, N.: Emergent Mater. 5, 1831 (2021). https://doi.org/10.1007/s42247-021-00324-0

    Article  Google Scholar 

  84. Berri, S.: Emergent Mater. 5, 1849 (2022). https://doi.org/10.1007/s42247-021-00331-1

    Article  Google Scholar 

  85. Berri, S., Bouarissa, N.: Emergent Mater. 5, 1859 (2022). https://doi.org/10.1007/s42247-022-00348-0

    Article  Google Scholar 

  86. Berri, S.: J. Phys. Chem. Solids 170, 110940 (2022)

    Article  Google Scholar 

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Authors and Affiliations

  1. Laboratory for Developing New Materials and Their Characterizations, University of Setif 1, Setif, Algeria

    Saadi Berri

  2. Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    Saadi Berri

  3. Department of Physics, Mehr Chand Mahajan DAV College for Women, Chandigarh-160036, India

    Kulwinder Kaur

  4. Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, India

    Dinesh C.Gupta & Shakeel Ahmad Sofi

  5. Govt. Degree College (Boys), Kathua, Jammu and Kashmir, India

    Shakeel Ahmad Sofi & Ikram Un Nabi Lone

  6. Department of Physics, Mata Sundri University Girls College, Mansa-151505, PB, India

    Jaspal Singh

  7. School of Physical Sciences, Amrita Vishwa Vidyapeetham, Mysore-570026, India

    Marutheeswaran Srinivasana

  8. Department of Applied Sciences, Punjab Engineering College (Deemed to Be University), Chandigarh-160012, India

    Aadil Fayaz Wani

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  1. Saadi Berri
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Berri, S., Kaur, K., C.Gupta, D. et al. Tailoring the Inherent Magnetism and Thermoelectric Response of Pyrochlore Oxide A2B2O7 (A = Er, B = Ru, Sn, Ge, Pt): A Computational Approach. J Supercond Nov Magn 36, 1203–1215 (2023). https://doi.org/10.1007/s10948-023-06543-2

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