Norm conserving pseudopotentials have been generated for the light actinides (Th-Np) and the plane waves + pseudopotential formalism has been used to study their crystal structures at zero temperature as a function of pressure. The often complex alpha phases of these elements have been fully relaxed, and we have used a thorough treatment of spin-orbit coupling. The zero-pressure zero-temperature equilibrium volumes and bulk moduli are consistent with previous all-electron full-potential calculations, and, up to uranium, in excellent agreement with experiment. This is also the case for cell parameters and pressure-induced phase transitions. It is likely that, from neptunium on, a more careful treatment of electronic correlations and/or relativistic effects is necessary to reproduce the experimental data with the same precision.
部门归属
chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china
S. Q. Wang,H. Q. Ye. Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure[J]. Physical Review B,2002,66(23).
APA
S. Q. Wang,&H. Q. Ye.(2002).Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure.Physical Review B,66(23).
MLA
S. Q. Wang,et al."Plane-wave pseudopotential study on mechanical and electronic properties for IV and III-V crystalline phases with zinc-blende structure".Physical Review B 66.23(2002).
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