The extremely high scintillation efficiency of lutetium iodide doped by cerium is explained as a result of several factors controlling the energy transfer from the host matrix to activator, two of which are investigated in the present paper. The first one is the increase of the efficiency of energy transfer from self-trapped excitons to cerium ions in the row LuCl3-LuBr3-LuI3. The STE structure and the efficiency of STE to cerium energy transfer are verified by cluster ab initio calculations. We propose and theoretically validate the possibility of a new channel of energy transfer to excitons and directly to cerium, namely the Auger process when Lu 4f hole relaxes to the valence band hole with simultaneous creation of additional exciton or excitation of cerium. This process should be efficient in LuI3, and inefficient in LuCl3. In order to justify this channel we perform calculations of density of states using a periodic plane-wave density functional approach. The performed estimations theoretically justify the high LuI3:Ce3+ scintillator yield.

Zirconium silicate is an extremely durable materials with the variety of useful optical and electronic properties and broad range of existing and potential applications. Using Density Functional Theory (DFT) in local density approximation (LDA) and generalized gradient approximation (GGA) with plane wave (PW) basis set we have revealed eight new polymorphs of ZrSiO4 within the energy range ∼1 eV above the most stable zircon which have higher and lower density than experimentally known zircon and reidite. Two structures, which have both silicon and zirconium atoms six-fold coordinated, orthorhombic AlTaO4-like (alumotantite) and monoclinic PbWO4-like (raspite), have similar energies at GGA level ∼0.35 eV above reidite and density intermediate between zircon and reidite. Among two low-density structures, which can be potentially revealed experimentally in the nanocrystalline thin films, the orthorhombic CaSO4-like form has energy similar to reidite but much lower density. We also conducted a comparative study of existing ZrO2 and SiO2 polymorphs, which demonstrates the higher accuracy of GGA approach.