Pressure-induced phase transitions, electronic and magnetic properties of GdN

Abstract:

The electronic, magnetic and elastic properties of GdN in its three possible crystal structures: rock salt (RS), cesium chloride (CsCl), and zinc blende (ZB) are calculated using the ab-initio local spin density (LSDA) and the generalized gradient (GGA) approximations within the frame work of the density functional theory (DFT). We have performed our calculation at ambient (P = 0 GPa) and higher hydrostatic pressures; in order to study the effect of pressure on the physical properties and to predict possible pressure-induced crystallographic phase transitions. Three such transitions are predicted at 9.4, 113, and 23 GPa in the GGA approximation. Both LSDA and GGA calculations predicted that the ZB structure is half-metal and that the CsCl structure is metallic at ambient pressure.

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http://www.sciencedirect.com.sci-hub.cc/science/article/pii/S2211379711000088