ABSTRACT

In this paper attempts to predict the presence of structural phase transition in some nitrides from zinc-blende (B3) to rock-salt (B1) structures when put under pressure using an interaction potential model (IIPM), which includes Coulomb interactions, three-body interaction (TBI) based or charge transfer effect and overlap repulsive interaction operative up to second neighbour. The transition takes places at 3, 6.7 and 36 GPa, accompanied by sudden drops in volumes of 15.31%, 2.35% and 5.11% in ZnN, MnN and TcN, respectively. For investigating electronic properties we have used the full-potential linearized augmented plane wave method based on the density functional theory. The computed electronic band structures confirm the metallic behaviour of these compounds. The second-order elastic constants have also been examined at zero and high pressure and we observed that these values increase monotonically under the influence of pressure. Our outcomes are, in general, in good agreement with the other theoretical results.

摘要

在本文中，尝试使用相互作用势模型 (IIPM) 预测一些氮化物在压力下从闪锌矿 (B3) 到岩盐 (B1) 结构中存在的结构相变，其中包括库仑相互作用、三-基于身体相互作用 (TBI) 或电荷转移效应和重叠排斥相互作用可操作至第二个邻居。转变发生在 3、6.7 和 36 GPa，伴随着 ZnN、MnN 和 TcN 的体积分别突然下降 15.31%、2.35% 和 5.11%。为了研究电子特性，我们使用了基于密度泛函理论的全电位线性化增强平面波方法。计算出的电子能带结构证实了这些化合物的金属行为。在零压力和高压下也检查了二阶弹性常数，我们观察到这些值在压力的影响下单调增加。总的来说，我们的结果与其他理论结果非常一致。