Electric, magnetic, elastic and pressure-induced crystallographic phase transition properties of YbN using first-principle approach

The structural, magnetic and elastic properties of the rare earth nitride YbN under hydrostatic pressure have been investigated using the Full Potential Non-orthogonal Local-Orbital minimum basis method (FPLO) using the Local Spin Density Approximation (LSDA) and Generalized Gradient Approximation (GGA). Three phase transitions are predicted from rock-salt (RS) to CsCl, zinc-blend (ZB) to CsCl, and ZB to RS at 220, 12, and-15 GPa, respectively. The half-metallic property was found only in the ZB phase, while the RS and CsCl phases show a metallic behaviour. The bulk moduli of YbN in RS, CsCl and ZB structures are calculated to be 172.8, 160, and 115.3 GPa, respectively.