Header menu link for other important links
Ab initio study of the structural stability and Dirac fermion behaviour in A3B (A = Cr, Mo, W; B = Al, Ga, In, Si, Ge, Sn, Be) and W3M, M = Ru, Ta, Re, Os, Ir, Au compounds
A. Chattaraj, A. Kanjilal,
Published in Elsevier B.V.
Volume: 646
We study the structural stability and electronic properties of A3B (A = Cr, Mo, and W; B = Al, Ga, In, Si, Ge, Sn, and Be) compounds using ab initio pseudopotential method with Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation functional. It is found that Cr3Be, Cr3Al, Cr3Ga, Cr3Si, Cr3Ge, Mo3Be, Mo3Al, Mo3Ga, Mo3Si, Mo3Ge, and W3Al compounds favor the A15 phase with an exothermic formation energy. In some other cases, the A15 phase has the lowest energy, but the formation energy is endothermic. The stability of these compounds remains unaffected after considering spin-orbit coupling. The charge transfer, electronic density of states, and band structure in each case have been analyzed. The Bader charge analysis shows a large variation in the electronic charge on A atoms. Further we have studied the stability of A15 phase of W3M compounds with M, a transition metal such as Ru, Ta, Re, Os, Ir, and also Au, some of which have recently attracted attention for spintronics applications. A comparison of the results and the occurrence of Dirac fermion behavior in β-W as well as the effects due to the compound formation and spin-orbit coupling have been discussed. © 2022 Elsevier B.V.
About the journal
Published in Elsevier B.V.
Open Access
Impact factor