Abstract
The recent discovery of topological insulators with exotic
metallic surface states has garnered great interest
in the fields of condensed matter physics and materials
science.1 A number of spectacular quantum phenomena
have been predicted when the surface states are under
the influence of magnetism and superconductivity,2–5
which could open up new opportunities for technological
applications in spintronics and quantum computing. To
achieve this goal, material realization of topological insulators
with desired physical properties is of crucial importance.
Based on first-principles calculations, here we
show that a large number of ternary chalcopyrite compounds
of composition I-III-VI2 and II-IV-V2 can realize
the topological insulating phase in their native states.
The crystal structure of chalcopyrites is derived from the
frequently used zinc-blende structure, and many of them
possess a close lattice match to important mainstream
semiconductors, which is essential for a smooth integration
into current semiconductor technology. The diverse
optical, electrical and structural properties of chalcopyrite
semiconductors,6 and particularly their ability to host
room-temperature ferromagnetism,7–9 make them appealing
candidates for novel spintronic devices.