Phase stabilities of monoclinic oxoborates LaB3O6 and GdB3O6 in C121 and I12/a1 phase—Energetics and chemical bonds derived from first-principles calculations

Relativistic Pseudopotentials: Their Development and Scope of Applications

“…The theoretical studies using methods originating from solids state physics and applying plane-wave expansion are not included here. In the last five years, electronic spectra of f-element ions doped in crystals have attracted a lot of attention of theoreticians. ,− For lanthanides most studies have focused on La, , Ce, ,,,, Gd, and Yb. ,,− , For actinides, mainly crystals containing U ,,, or Pu were studied. Recently the ab initio model potential (AIMP) and embedding method was improved for embedded cluster calculations of ionic solids and applications to three oxides were reported, that is, the cubic perovskite CeAlO 3 and the CeO 2 and UO 2 hosts with fluorite structure .…”

Phase transitions among four BiB3O6 polymorphs: a detailed investigation

“…Owing to the higher melting points of LnB 3 O 6 in comparison with that of BiB 3 O 6 , the study of the phase relationship can proceed in a wider temperature range, which could effectively eliminate the kinetic effect of the phase transformations. Further investigating the details of a phase relationship of the phases for the LnB 3 O 6 system will be very interesting not only for the chemistry of the LnB 3 O 6 system itself but also for providing a comprehensive understanding of the whole MB 3 O 6 (M ¼ Bi, Ln) 38 system.…”

Efficient quantum chemical valence-only treatments of lanthanide and actinide systems

“…10, 11 and 12 electrons for the di-, tri-and tetravalent cases. These PPs found numerous applications during the last two decades [35,38], including ones to solids [48], and proved to be reliable, as long as the f occupancy of the state/configuration under study agrees with the one modelled by the PP.…”