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WANNIER FUNCTIONS AND CHEMICAL BONDING IN COMPOUNDS Be–IV–P2 (IV = C, Si, Ge, Sn) WITH CHALCOPYRITE STRUCTURE

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Abstract

Chemical bonding in compound semiconductors Be–IV–P2 (IV = C, Si, Ge, Sn) is considered using Wannier functions calculated for all valence states.

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REFERENCES

  1. C. H. L. Goodman. Nature, 1957, 179, 828, DOI: 101038/179828b0.

    Article  CAS  Google Scholar 

  2. C. H. L. Goodman. J. Phys. Chem. Solids, 1958, 6, 305, DOI: 10.1016/0022-3697(58)90050-7.

    Article  CAS  Google Scholar 

  3. A. Rabenau and P. Eckerlin. Naturwissenschaften, 1959, 46, 106, DOI: 10.1007/BF00638315.

    Article  CAS  Google Scholar 

  4. J. E. Jaffe and A. Zunger. Phys. Rev. B, 1984, 29, 1882, DOI: 10.1103 /PhysRevB.29.1882.

    Article  CAS  Google Scholar 

  5. W. R. L. Lambrecht and B. Segall. Phys. Rev. B, 1992, 45, 1485. DOI: 10.1103/PhysRevB.45.1485.

    Article  CAS  Google Scholar 

  6. A. G. Petukhov, W. R. L. Lambrecht, and B. Segall. Phys. Rev. B, 1994, 49, 4549. DOI: 10.1103/PhysRevB.49.4549.

    Article  CAS  Google Scholar 

  7. R. Trikozko and N. A. Goryunova. Izv. Akad. Nauk SSSR, Neorg. Mater., 1968, 4, 2101.

  8. A. V. Krivosheeva, V. L. Shaposhnikov, V. E. Borisenko, F. A. dAvitaya, and J.-L. Lazzari. J. Phys.: Condens. Matter, 2009, 21, 045507, DOI: 10.1088/0953-8984/21/4/045507.

    Article  CAS  Google Scholar 

  9. V. L. Shaposhnikov, A. V. Krivosheeva, V. E. Borisenko, J. L. Lazzari, and F. A. dAvitaya. Phys. Rev. B, 2012, 85, 205201, DOI: 10.1103/PhysRevB.85.205201.

    Article  Google Scholar 

  10. T. Ouahrani. Eur. Phys. J. B, 2013, 86, 369, DOI: 10.1140/epjb/e2013-40415-6.

    Article  CAS  Google Scholar 

  11. V. Kumar, S. K. Tripathy, V. Jha, and B. P. Singh. Phys. Lett. A, 2014, 378, 519, DOI: 10.1016/j.physleta.2013.11.049.

    Article  CAS  Google Scholar 

  12. S. Fahad, G. Murtaza, T. Ouahrani, R. Khenata, M. Yousaf, S. Bin Omran, and S. Mohammad. J. Alloys Compd., 2015, 646, 211, DOI: 10.1016/j.jallcom.2015.06.026.

    Article  CAS  Google Scholar 

  13. N. Si Ziani, H. Bouhani-Benziane, M. Baira, M. Sahnoun, A. E. K. Belfedal, and A. Bekhti-Siad. 5th Int. Conf. on Electrical Engineering - Boumerdes (ICEE-B). Boumerdes, 2017, 1-3.

  14. Yu. M. basalaev and N. I. Gordienok. Russ. Phys. J., 2017, 60, 900, DOI: 10.1007/s11182-017-1155-y.

    Article  CAS  Google Scholar 

  15. M. Mukherjee, G. Yumnam, and A. K. Singh. J. Phys. Chem. C, 2018, 122, 29150, DOI: 10.1021/acs.jpcc.8b10564.

    Article  CAS  Google Scholar 

  16. S. R. Thahirunnisa and I. B. Shameem Banu. Appl. Phys. A, 2018, 124, 801, DOI: 10.1007/s00339-018-2211-3.

    Article  CAS  Google Scholar 

  17. N. Si Ziani, T. Seddik, H. Bouhani-Benziane, K. Betine, A. Belfedal, and M. Sahnoun. Solid State Commun., 2019, 302, 113731, DOI:10.1016/j.ssc.2019.113731.

    Article  CAS  Google Scholar 

  18. Yu. M. Basalaev and A. S. Poplavnoi. Electron. Struct. Ternary Diamond-Like Compd. Chalcopyrite Struct.

  19. Yu. M. Basalaev and A. S. Poplavnoi. Cryst. Chem., Electron. Vib. Struct. Compd. Chalcopyrite Lattice. In: Chalcopyrite: Chemical Composition, Occurrence and Uses / Ed. D. Cronin. Nova Science: N.Y., 2014, 115-173.

  20. Y. M. Basalaev and A. B. Gordienko. Phys. Solid State, 2020, 62, 2016, DOI: 10.1134/S1063783420110086.

    Article  CAS  Google Scholar 

  21. G. H. Wannier. Phys. Rev., 1937, 52, 191, DOI: 10.1103/PhysRev.52.191.

    Article  CAS  Google Scholar 

  22. N. Marzari and D. Vanderbilt. Phys. Rev. B., 1997, 56, 12847. DOI: 10.1103/PhysRevB.56.12847.

    Article  CAS  Google Scholar 

  23. J. M. Foster and S. F. Boys. Rev. Mod. Phys., 1960, 32, 300, DOI: 10.1103/RevModPhys.32.300.

    Article  CAS  Google Scholar 

  24. S. F. Boys. Rev. Mod. Phys., 1960, 32, 296, DOI: 10.1103/RevModPhys.32.296.

    Article  CAS  Google Scholar 

  25. A. B. Gordienko and A. S. Poplavnoi. J. Struct. Chem., 2005, 46(6), 968, DOI: 10.1007/s10947-006-0229-4.

    Article  CAS  Google Scholar 

  26. P. Hohenberg and W. Kohn. Phys. Rev. B., 1964, 63, 3, 864, DOI: 10.1103/PhysRev.136.B864.

    Article  Google Scholar 

  27. W. Kohn and L. J. Sham. Phys. Rev., 1965, 140, A1133, DOI: 10.1103/PhysRev.140.A1133.

    Article  Google Scholar 

  28. D. M. Ceperley and B. J. Alder. Phys. Rev. Lett., 1980, 45, 566, DOI: 10.1103/PhysRevLett.45.566.

    Article  CAS  Google Scholar 

  29. J. P. Perdew and A. Zunger. Phys. Rev. B, 1981, 23, 5048, DOI: 10.1103/PhysRevB.23.5048.

    Article  CAS  Google Scholar 

  30. C. Hartwigsen, S. Goedecker, and J. Hutter. Phys. Rev. B, 1998, 58, 3641, DOI:10.1103/PhysRevB.58.3641.

    Article  CAS  Google Scholar 

  31. A. B. Gordienko and A. S. Poplavnoi. Phys. Status Solidi B. 1997, 202, 941, DOI: 10.1002/1521-3951(199708)202:2<941::AID-PSSB941>3.0.CO;2-K.

    Article  CAS  Google Scholar 

  32. H. J. Monkhorst and J. D. Pack. Phys. Rev. B, 1976, 13, 5188, DOI: 10.1103/PhysRevB.13.5188.

    Article  Google Scholar 

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Authors and Affiliations

  1. Kemerovo State University, Kemerovo, Russia

    Yu. M. Basalaev & A. B. Gordienko

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  1. Yu. M. Basalaev
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  2. A. B. Gordienko
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Correspondence to A. B. Gordienko.

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Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 6, pp. 885-891.https://doi.org/10.26902/JSC_id74406

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Basalaev, Y.M., Gordienko, A.B. WANNIER FUNCTIONS AND CHEMICAL BONDING IN COMPOUNDS Be–IV–P2 (IV = C, Si, Ge, Sn) WITH CHALCOPYRITE STRUCTURE. J Struct Chem 62, 817–823 (2021). https://doi.org/10.1134/S0022476621060019

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