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

Phys Rev Lett. 2009 Feb 20;102(7):079701; author reply 079702. doi: 10.1103/PhysRevLett.102.079701. PubMed

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An Ab Initio Study of Thermodynamic and Mechanical Stability of Heusler-Based Fe₂AlCo Polymorphs