First-principles calculations of physical properties and superconductivity of orthorhombic Mo2BC and Nb2BN
- 15 October 2021
- journal article
- research article
- Published by AIP Publishing in Journal of Applied Physics
- Vol. 130 (15), 153902
- https://doi.org/10.1063/5.0060200
Abstract
Ab initio pseudopotential calculations have made for the structural, electronic, elastic, mechanical, and electron–phonon interaction properties of molybdenum borocarbide ( BC) and niobium boronitride ( BN) superconductors. Analysis of the structural and electronic properties reveals that the nature of bonding in both these compounds is a combination of covalent, ionic, and metallic. The near-Fermi electronic states in both compounds are occupied by the d states of transition metal atoms. The electronic density of states at the Fermi level in BC is significantly higher than that in BN. Lattice dynamical calculations verify their dynamical stability in the base-centered orthorhombic BC-type crystal structure. We find that the total electron–phonon coupling constant is equal to 0.745 for BC and 0.539 for BN. The calculated superconducting transition temperature of 7.41 K for BC and 3.50 K for BN is comparable with their experimental values of 7.2 and 4.4 K, respectively.
Keywords
This publication has 50 references indexed in Scilit:
- Systematic study on the electronic structure and mechanical properties of X2BC (X = Mo, Ti, V, Zr, Nb, Hf, Ta and W)Journal of Physics: Condensed Matter, 2012
- Advancements in the Search for Superhard Ultra‐Incompressible Metal BoridesAdvanced Functional Materials, 2009
- Phase transformation study of a high speed steel powder by high temperature X-ray diffractionMaterials Characterization, 2008
- Properties of boson-exchange superconductorsReviews of Modern Physics, 1990
- Neutron Powder Diffraction of Nb2BN1‐xJournal of the American Ceramic Society, 1988
- Special points for Brillouin-zone integrationsPhysical Review B, 1976
- Transition Temperature of Strong-Coupled SuperconductorsPhysical Review B, 1968
- Critical data of niobium nitride in transverse magnetic fieldsThe European Physical Journal A, 1967
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- High-Field Superconductivity of CarbidesPhysical Review B, 1965