New pseudophase structure for α-Pu

A pesudostructure for α-plutonium (Pu) that involves only two atoms per unit cell and is relatively symmetrical orthorhombic crystal structure was proposed. A pseudostructure is a simpler crystal structure where the atoms are quite close to the positions of the more complex real structure. The real α crystal structure involves only small distortions of various atoms around the pseudostructure and the electronic-structure energy of both systems was identical. The results show that the local atomic environment in the α structure with 4 nearest neighbors and 10 second-nearest neighbors is its crucial characteristic.