The effect of structure and phase transformation on the mechanical properties of Re₂N and the stability of Mn₂N.

First-principles calculations were carried out on recently synthesized Re₂N and Re₃N as well as hypothetical Tc and Mn nitrides. It is found that structure and covalent bonds play an important role in determining mechanical properties. Under a large strain along (0001)<1010> direction, Re₂N undergoes a phase transformation with a slight increase in ideal shear strength.

Simulation of the effects of space charge and Schottky barriers on ferroelectric thin film capacitor using Landau Khalatnikov theory.

The roles of space charge induced in the ferroelectric thin film and the presence of Schottky barriers at the two electrode/film interfaces are studied by numerical simulation using Landau-Khalatnikov theory. In this work, the whole film is considered as the stacking of dipolar layers, each of which contains multilayers of perovskite cells. In the presence of a local electric field, the double-well thermodynamic potential of each layer is modified into an asymmetric manner.