Thermoelastic anisotropy in NdScO3 and NdGaO3 perovskites

A comparative ab initio study on mechanical and thermal properties of rare-earth scandate LnScO3 (Ln = La, Pr, Nd, Sm, Eu and Tb) compounds

“…However, this number can be further reduced when the crystalline symmetry of the solid material is taken into account. Rareearth scandates with orthorhombic symmetry have nine independent elastic coefficients that can be computed, such as C [19][20][21]. In our calculation and experimental data [20,21], the relationship between the lattice constants is c < a < b (standard setting), whereas in the experimental and theoretical study [19], a < b < c (non-standard setting) [2].…”

“…Rareearth scandates with orthorhombic symmetry have nine independent elastic coefficients that can be computed, such as C [19][20][21]. In our calculation and experimental data [20,21], the relationship between the lattice constants is c < a < b (standard setting), whereas in the experimental and theoretical study [19], a < b < c (non-standard setting) [2]. When the elastic constants of materials with orthorhombic structure are compared with the literature, the standard or nonstandard representation between the lattice constants should be taken into account.…”

“…Pestka et al [19] measured elastic coefficients of single-crystal NdScO 3 and SmScO 3 compounds grown by the Czochralski method using resonant ultrasound spectroscopy (RUS) together with the theoretical ab-initio calculation method. The elastic coefficients of the NdScO 3 , SmScO 3 and TbScO 3 compounds were investigated by RUS measurements at room temperature [20,21]. In recent years, nanoscale semiconductor devices have gained importance in the electronics world.…”

“…As far as we know, the elastic coefficients of rare-earth scandate compounds have not yet been systematically investigated. Until now, only elastic coefficients of NdScO 3 , SmScO 3 and TbScO 3 compounds have been measured using RUS [19][20][21] in combination with ab-initio method [19]. However, theoretical and experimental works to understand the thermal and mechanical properties of LnScO 3 compounds contain very insufficient and limited information.…”

Temperature dependence of three-dimensional domain wall arrangement in ferroelectric K0.9Na0.1NbO3 epitaxial thin films

“…Specifically, we assume a relatively large anisotropic misfit strain of ε xx ¼ 0:0% and ε yy ¼ 1:0% in the simulations. Also, note that the misfit strains are assumed to be constant in the investigated temperature range due to the similar thermal expansion coefficients for NdScO 3 34 and KNbO 3 . 35 In this paper, we will show that our specific selection of mismatch strains leads to a very good agreement between the simulation and the experiment.…”