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
C. H. L. Goodman. Nature, 1957, 179, 828, DOI: 101038/179828b0.
C. H. L. Goodman. J. Phys. Chem. Solids, 1958, 6, 305, DOI: 10.1016/0022-3697(58)90050-7.
A. Rabenau and P. Eckerlin. Naturwissenschaften, 1959, 46, 106, DOI: 10.1007/BF00638315.
J. E. Jaffe and A. Zunger. Phys. Rev. B, 1984, 29, 1882, DOI: 10.1103 /PhysRevB.29.1882.
W. R. L. Lambrecht and B. Segall. Phys. Rev. B, 1992, 45, 1485. DOI: 10.1103/PhysRevB.45.1485.
A. G. Petukhov, W. R. L. Lambrecht, and B. Segall. Phys. Rev. B, 1994, 49, 4549. DOI: 10.1103/PhysRevB.49.4549.
R. Trikozko and N. A. Goryunova. Izv. Akad. Nauk SSSR, Neorg. Mater., 1968, 4, 2101.
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.
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.
T. Ouahrani. Eur. Phys. J. B, 2013, 86, 369, DOI: 10.1140/epjb/e2013-40415-6.
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.
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.
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.
Yu. M. basalaev and N. I. Gordienok. Russ. Phys. J., 2017, 60, 900, DOI: 10.1007/s11182-017-1155-y.
M. Mukherjee, G. Yumnam, and A. K. Singh. J. Phys. Chem. C, 2018, 122, 29150, DOI: 10.1021/acs.jpcc.8b10564.
S. R. Thahirunnisa and I. B. Shameem Banu. Appl. Phys. A, 2018, 124, 801, DOI: 10.1007/s00339-018-2211-3.
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.
Yu. M. Basalaev and A. S. Poplavnoi. Electron. Struct. Ternary Diamond-Like Compd. Chalcopyrite Struct.
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.
Y. M. Basalaev and A. B. Gordienko. Phys. Solid State, 2020, 62, 2016, DOI: 10.1134/S1063783420110086.
G. H. Wannier. Phys. Rev., 1937, 52, 191, DOI: 10.1103/PhysRev.52.191.
N. Marzari and D. Vanderbilt. Phys. Rev. B., 1997, 56, 12847. DOI: 10.1103/PhysRevB.56.12847.
J. M. Foster and S. F. Boys. Rev. Mod. Phys., 1960, 32, 300, DOI: 10.1103/RevModPhys.32.300.
S. F. Boys. Rev. Mod. Phys., 1960, 32, 296, DOI: 10.1103/RevModPhys.32.296.
A. B. Gordienko and A. S. Poplavnoi. J. Struct. Chem., 2005, 46(6), 968, DOI: 10.1007/s10947-006-0229-4.
P. Hohenberg and W. Kohn. Phys. Rev. B., 1964, 63, 3, 864, DOI: 10.1103/PhysRev.136.B864.
W. Kohn and L. J. Sham. Phys. Rev., 1965, 140, A1133, DOI: 10.1103/PhysRev.140.A1133.
D. M. Ceperley and B. J. Alder. Phys. Rev. Lett., 1980, 45, 566, DOI: 10.1103/PhysRevLett.45.566.
J. P. Perdew and A. Zunger. Phys. Rev. B, 1981, 23, 5048, DOI: 10.1103/PhysRevB.23.5048.
C. Hartwigsen, S. Goedecker, and J. Hutter. Phys. Rev. B, 1998, 58, 3641, DOI:10.1103/PhysRevB.58.3641.
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.
H. J. Monkhorst and J. D. Pack. Phys. Rev. B, 1976, 13, 5188, DOI: 10.1103/PhysRevB.13.5188.
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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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DOI: https://doi.org/10.1134/S0022476621060019