Elastic and mechanical properties of lanthanide monoxides

Theoretical investigation of thermoelectric and elastic properties of intermetallic compounds ScTM (TM = Cu, Ag, Au and Pd)

“…12 > 0, C 11 + 2C 12 > 0, C 44 > 0. 42,43 Our results for ScPd are in close agreement with the experimental results. 23 The mechanical properties of these compounds like bulk modulus (B), Young's modulus (Y ), shear modulus (G H ), anisotropy (A) and Poison's ratio (⌫) are calculated from these elastic constants for each compound.…”

Structural properties and the pressure-induced C → A phase transition of lanthanide sesquioxides from DFT and DFT + U calculations

“…On the other hand, different DFT-based methods of calculation have been applied to the study of structural and mechanical properties of lanthanide oxides [26][27][28]. In these studies, the exchange and correlation potential was usually treated by using the local density approximation (LDA) or the generalized gradient approximation (GGA).…”

“…The stability of the C and A Ln 2 O 3 phases were theoretically studied using the projector-augmented wave (PAW) method [26]. Recently, first-principles systematic investigations of the structural properties of lanthanide dioxides (LnO 2 [27]) and monoxides (LnO [28]) have also been presented. This kind of studies usually also attends to the electronic properties of the selected systems by analyzing the density of electronic states (DOS).…”

Ab Initio Study on Structure, Elastic, and Mechanical Properties of Lanthanide Sesquioxides

“…This is due to the difficulty of treating partially filled ‘4f’ electron systems using conventional theoretical methods as the adjacent electronic states are strongly interact with each other. The elastic properties of lanthanide monoxide are studied recently using DFT methods . Ab initio calculations are performed in the past to determine the lattice constants of lanthanide sesquioxides .…”