Why is polonium simple cubic and so highly anisotropic?
Using the state-of-the-art ab initio electronic structure calculations, we explain why alpha-Po prefers the simple cubic structure (it is due to the relativistic mass-velocity and Darwin terms), elucidate its extreme elastic anisotropy (this is an intrinsic property of the simple cubic crystal structure), and predict a transformation to a mixture of two trigonal structures at pressures of 1-3 GPa.
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Zizkova 22, CZ-616 62 Brno, Czech Republic. legut@ipm.cz
Dominik
D
Legut
Martin
M
Friák
Mojmír
M
Sob