First-principles study of the wurtzite-to-rocksalt homogeneous transformation in ZnO: A case of a low-transformation barrier
First-principles study of the wurtzite-to-rocksalt homogeneous transformation in ZnO: A case of a low-transformation barrier
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DOI：
10.1103/physrevb.70.054104
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发表时间：
2004-08-01
影响因子：
3.7
通讯作者：
Jungthawan, S
中科院分区：
文献类型：
--
作者：
Limpijumnong, S;Jungthawan, S
采用第一性原理赝势方法研究了ZnO中纤锌矿-岩盐的均匀相变。计算的相变焓势垒在相平衡转变压力远低于以前研究的SiC和GaN的障碍。实验发现SiC、GaN和AlN在显著高于它们各自的相平衡转变压力的压力下转变。有趣的是，我们注意到，实验观察到的过渡压力在SiC，GaN和AlN发生大致相同的值的焓势垒。相反，ZnO在相平衡转变压力下容易转变，这与其在该压力下的焓势垒远低于该临界势垒值的事实一致。
A homogeneous wurtzite-to-rocksalt phase transformation in ZnO is studied using a first-principles pseudopotential method. The calculated transformation enthalpy barrier at the phase equilibrium transition pressure is much lower than the barriers previously studied in SiC and GaN. SiC, GaN, and AlN are found experimentally to transform at a pressure significantly higher than their respective phase equilibrium transition pressures. Interestingly we note that the experimentally observed transition pressure in SiC, GaN, and AlN occur for roughly the same value of the enthalpy barrier. In contrast, ZnO readily transforms at the phase equilibrium transition pressure consistent with the fact that its enthalpy barrier at that pressure is well below this critical barrier value.