Abstract
The structural, magnetic and electronic properties of plutonium phosphide (PuP) have been investigated using tight-binding linear muffin-tin orbital (TB-LMTO) method within the local spin density approximation (LSDA). Both non-spin-polarized and spin-polarized calculations are performed. We predict a first order structural phase transition from NaCl to CsCl-type structure at a pressure of 42GPa. From energy band diagram it is observed that PuP exhibits metallic behavior. The calculated equilibrium lattice parameter is in good agreement with the experimental and other theoretical work.
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