Theoretical study of B2 type technetium AB (A=Tc,B=Ti,V, Nb and Ta) intermetallic compounds

The structural, electronic, elastic and thermal properties of the cubic AB type (A=Tc, B=Ti, V, Nb and Ta) technetium intermetallic compounds have been studied using the full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) and local density approximation (LDA) used for the exchange-correlation potential. The calculated lattice parameters agree well with the experimental results. The calculated electronic properties reveal that these compounds are metallic in nature with partial ionic bonding. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh's rule and Cauchy's pressure revealing ductile in nature of all the compounds. Bonding nature is discussed using Fermi surface, band structure and charge density difference plots.