Article ID Journal Published Year Pages File Type
1811566 Physica B: Condensed Matter 2010 7 Pages PDF
Abstract

We report ab initio calculations of pressure-induced structural phase transition and electronic properties of the NaCl-type actinide nitrides namely AnN (An=Np and Cm). The total energy as a function of volume is obtained using the self-consistent tight-binding linear muffin tin orbital (TB-LMTO) method by performing spin and non-spin-polarized calculations. Magnetically the AnN compounds are stable in ferromagnetic (FM) state at ambient condition. From the present study, we predict a structural phase transition from ferromagnetic (FM) NaCl-type (B1 phase) structure to ferromagnetic CsCl-type (B2 phase) structure for these in the pressure range of 80.0–50.0 GPa. The pressure-induced transition is found to be first order. The band structure and density of states (DOS) are reported in both FM-B1 phase and FM-B2 phase. The ground-state properties such as magnetic moment, lattice parameter and bulk modulus are calculated and compared with the available theoretical and experimental results.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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