Structural Stability and Elastic Properties of Wurtzite TlN under Hydrostatic Pressure

The structural stability and elastic properties of wurtzite thallium nitride (TlN) under hydrostatic pressure are studied for the first time by first-principles calculations. The enthalpy calculations predict that TlN undergoes a phase transition from the wurtzite structure to the rocksalt structure at 19.2 GPa with a volume collapse of 13.0%. Our calculated results also show that this nitride is ductile in nature and exhibits high elastic anisotropy. Our ground-state results are in good agreement with the data of other theoretical calculations.