Stability of a new cubic monoxide of Thorium under pressure.
Density functional theory has been applied to elucidate the stability of thorium monoxide (ThO). It is found out that the pressure can stabilize the rocksalt phase of ThO, and the transition pressure is estimated between 14 and 22 GPa. The stability of ThO can be attributed due to the gradually filling 5f orbitals at the expense of 7s and 6d electrons in Th metal. For ThO, the pressure induces stronger Th-O bond reflected by the newly established 6d-2p hybridization which is the dominant cause of its stability. The phonon dispersion curves of the rocksalt phase show the positive frequencies which indicates its dynamical stability. Our successful prediction of the stabilization of the metallic ThO has proposed a route to synthesize novel actinide monoxides.
Department of Material Science and Engineering, KTH-Royal Institute of Technology, Stockholm SE-10044, Sweden.|Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
Weiwei
W
Sun
Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
Wei
W
Luo
Department of Material Science and Engineering, KTH-Royal Institute of Technology, Stockholm SE-10044, Sweden.|Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden.
Rajeev
R
Ahuja