Electronic structure and pressure-dependent properties of SmN: A First-Principles Calculation

We present the structural, magnetic and elasticproperties of the rare earth nitride (SmN), underhydrostatic pressure using two electronic structurecodes: the Full Potential NonorthogonalLocal-Orbital minimum basis method (FPLO), usingthe Local Spin Density Approximation (LSDA) andthe Wien2k package using the GeneralizedGradient Approximation (GGA) and in certain casesthe LSDA with the Hubbard interaction taken intoaccount. Three different phase transitions arepredicted: from Rock-Salt (RS) to CsCl, Zinc Blende(ZB) to CsCl, and RS to ZB at 49, 8, -9.7 GParespectively. The bulk moduli for SmN in the RS,CsCl and ZB structures are 148.9, 156.9 and 103.3GPa respectively. In addition, we have found thatthe half-metallicity status depends on the methodof calculation