Three dimensional topological insulators of CuxAu1−xInTe2 alloys

• We have investigated structural property of CuxAu1−xInTe2 alloys.
• The topological band structure of these alloys has been studied.
• The band order of the alloys has been investigated under pressure.
• Band order is sensitive to x, exchange correlation potential and pressure.

The topological band structure of the CuxAu1−xInTe2 alloys with (x = 0, 0.25, 0.5, 0.75, 1) have been studied by the first principles study in the framework of the density functional theory (DFT) using the generalized gradient approximation (GGA), modified Becke–Johnson (mBJ) and Engel–Vosko generalized gradient approximation (GGA_EV). Our studies show that the topological phase of CuxAu1−xInTe2 is sensitive to x and type of exchange correlation potentials. The inverted band order occurs with x < 0.25 for mBJ and x < 0.5 for GGA_EV and x > 1 for GGA in band structure. Moreover, the band order of the alloys has been investigated under hydrostatic pressure. The calculated results strength is fitted to several second order polynomial equations for each of approximation.