Structural, elastic and thermal properties of curium mono pnictides: A first principles study

We study theoretically the pressure induced solid-solid phase transitions and elastic properties of curium monopnictides (CmX; X=N, P and As) by using first principles calculations based on density functional theory (DFT) within the local spin density approximation (LSDA). We predict the first order structural phase transition from their ambient $NaCl(B1)$ type structure to $CsCl(B2)$ type structure at 111.80, 36.81 and 22.08 GPa for CmN, CmP and CmAs respectively. The calculated structural parameters like lattice constant (a₀), bulk modulus (B) and pressure derivative of bulk modulus (B′) are reported in B₁ and B₂ phases and compared with the available results. We present first time the elastic constants for curium monopnictides.