Density functional study of the high-pressure behavior of Ta3N5

In this paper, the effects of high pressure on the structural, elastic and electronic properties of new synthesized U3Te5-type and U3Se5-type Ta3N5 are investigated by plane-wave pseudopotential density functional theory. The cell volumes, lattice constants and elastic constants of U3Te5-type and U3Se5-type Ta3N5 under pressure ranging from 0 to 100 GPa are obtained. The Vickers hardness and Debye temperature of U3Te5-and U3Se5-type Ta3N5 are calculated for the first time. DOS and PDOS are calculated to study the electronic properties and covalent bonds between N and Ta atoms, which are considered to be the origin of the high hardness of these two types Ta3N5.