Abstract
The phase stability of Zn2NCl is systematically studied by using the CALYPSO swarm structure searching method coupled with first principles calculations under pressure up to 100GPa. The experimental ground state structure Pna21 (phase) is confirmed. Furthermore, two new high-pressure structures Pnma (16atoms/cell, phase II) and R−3m (4atoms/cell, phase III) are discovered. Phase I transits to phase II at 13.5GPa and phase II transits to phase III at 35.4GPa. The phonon-dispersion and elastic constants calculations both show that the two structures are dynamically and mechanically stable in the corresponding pressure ranges. Nevertheless the calculated electronic properties indicate that three phases of Zn2NCl are semiconductors, pressure drives Zn2NCl to transform from a wide direct band gap semiconductor to narrow indirect one.
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