Abstract:
The electronic structure, Fermi surface, Sommerfeld and Pauli paramagnetic susceptibility coefficients, cohesive energies, phase and point defect formation energies, elastic constants, bulk, shear, and Young moduli, Poisson ratios, and Vickers microhardness of niobium boronitride Nb22BN are determined by the ab initio FLAPW-GGA full-potential method. The obtained values are discussed in comparison with similar data for Mo22BC and other related binary carbides, nitrides, and borides of transition metals, and with available experimental data.
Citation:
D. V. Suetin, I. R. Shein, “Electronic and mechanical properties, phase stability, and formation energies of point defects of niobium boronitride Nb22BN”, Fizika Tverdogo Tela, 59:8 (2017), 1459–1469; Phys. Solid State, 59:8 (2017), 1481–1491
\Bibitem{SueShe17}
\by D.~V.~Suetin, I.~R.~Shein
\paper Electronic and mechanical properties, phase stability, and formation energies of point defects of niobium boronitride Nb$_{2}$BN
\jour Fizika Tverdogo Tela
\yr 2017
\vol 59
\issue 8
\pages 1459--1469
\mathnet{http://mi.mathnet.ru/ftt9478}
\crossref{https://doi.org/10.21883/FTT.2017.08.44743.13}
\elib{https://elibrary.ru/item.asp?id=29938300}
\transl
\jour Phys. Solid State
\yr 2017
\vol 59
\issue 8
\pages 1481--1491
\crossref{https://doi.org/10.1134/S1063783417080285}
Linking options:
https://www.mathnet.ru/eng/ftt9478
https://www.mathnet.ru/eng/ftt/v59/i8/p1459
This publication is cited in the following 4 articles:
S. Rai, A. K. Prajapati, P. K. Yadawa, “Effect of Pressure on Elastic Constants and Related Properties of Rare-Earth Intermetallic Compound TbNiAl”, Phys Mesomech, 26:5 (2023), 495
Aleksey I. Kochaev, Vladimir V. Efimov, Savas Kaya, Roberto Flores-Moreno, Konstantin P. Katin, Mikhail M. Maslov, “On point perforating defects in bilayer structures”, Phys. Chem. Chem. Phys., 25:44 (2023), 30477
S. Saib, H. Y. Uzunok, Ertugˇrul Karaca, S. Bagˇcı, H. M. Tütüncü, G. P. Srivastava, “First-principles calculations of physical properties and superconductivity of orthorhombic Mo2BC and Nb2BN”, Journal of Applied Physics, 130:15 (2021)
Aleksei G. Krasnov, Mariia S. Koroleva, Maxim I. Vlasov, Igor R. Shein, Irina V. Piir, Dina G. Kellerman, “Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi2Ti2O7”, Inorg. Chem., 58:15 (2019), 9904