Electronic structure of the A3B compounds: A=Nb; B=Al,Ga,Ge,Sn and In

Abstract

The electronic structure of the A15 compounds A 3 B A=Nb; B=Al,Ga,Ge,Sn and In is studied by means of fully relativistic full-potential linearized augmented-plane wave (FP-LAPW) calculations within the formalism of the density functional theory. Band structures and densities of states are determined for all the studied compounds. From the calculations are obtained the theoretical lattice constants, the Fermi energy E F , the density of states at the Fermi level N(E F ) which is used to estimate the electronic specific heat coefficient γ and the electron-phonon coupling parameter λ for the Nb 3 In compound. Generally, a good agreement between results of the calculations and experiments is found.

The electronic structure of Nb3Al/Nb3Sn, a new test case for flat/steep band model of superconductivity

“…The energetically lowest peaks at -5.6 and -7.9 eV for Nb 3 Al and Nb 3 Sn, respectively, are due to the s-states of the B-type atoms. These results agree generally with those of the earlier studies [12,16].…”

Ab initio investigation of the Nb–Al system

“…To date and to the best of the authors' knowledge work has been carried out on the enthalpies of formation of all the Nb-Al intermetallic phases [23,24] and the mechanical properties of the Nb 3 Al [25,26] and the NbAl 3 [27][28][29]. The heat capacity and Debye temperature of the NbAl 3 can be found in [27].…”

Ab Initio Study of Binary and Ternary Nb3(X,Y) A15 Intermetallic Phases (X,Y = Al, Ge, Si, Sn)

“…There is limited data about enthalpies of formation and Debye temperature of the A15-Nb 3 X (X=Sn, Al, Si, Ge) compounds [18][19]. The elastic properties of Nb 3 Sn and Nb 3 Al have been calculated [22,23], but to the best of the authors' knowledge no data exists for the A15 Nb 3 Si and Nb 3 Ge intermetallics. There is experimental and theoretical data for the vibrational and elastic properties of Nb, Si, Sn, Ge and Al [24,25] and their Debye temperatures [26].…”