本文采用密度泛函理论中的广义梯度近似和赝势平面波方法对BiTiO3和BiVO3的稳定性进行了第一性原理计算和相图研究,预测他们在热力学平衡条件下的稳定性.结果表明,这两种物质都很难在热力学平衡条件下稳定.因此,合成这两种物质时,应该考虑热力学平衡之外的其他方法.
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