Vibrational spectrum of reiditeZrSiO4from first principles

Structure, elasticity and stability of reidite (ZrSiO4) under hydrostatic pressure: A density functional study

“…But, the relative values of the diagonal components follow a similar trend. On the other hand, the B3LYP calculations of Smirnov et al [15] show an excellent agreement with our findings. For reidite, C ij involves an extra shear elastic constant C 16 , the sign [37] of which depends on the c crystallographic axis orientation.…”

“…Calculated values of the lattice parameters of reidite and wolframite phases are presented in Table 1, comparing the results with previous experimental [11] theoretical studies [15]. Our LDA calculations slightly underestimate the unit cell parameters, as expected in any study with local density approximations.…”

“…However, its high pressure polymorphs are yet to be fully explored, especially in the light of an atomistic approach. Evidently, the first order reconstructive zircon-reidite phase transition is likely to result in a substantial increase of the bulk moduli of ZrSiO 4 structure, leading to reidite being even more incompressible than zircon [14,15]. The hardest and least compressible materials are generally characterized by tetrahedral covalent bonds.…”

Iron Doped-ZrSiO4: Structural, Microstructural and Vibrational Characterization

“…In the last decade, several authors have studied different topics referred to the structural and chemical characteristics of Fe-ZrSiO 4 [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24] . The mechanism of formation, the chemical state, and location of Fe cation in the zircon structure, the actual presence of segregated hematite and dissociation of zircon [25][26][27] have been considered as main topics.…”

“…It is for this reason that zircon is often considered as a natural host material for the storage of radioactive waste material [8][9][10][11] . ZrSiO 4 is also considered as a promising alternative to silicon oxide as the gate dielectric material in metal-oxide semiconductor devices because of its high permittivity 12 .…”