用第一性原理方法分析两种TiB2(0001)表面的几何和电子结构.结果表明:两种TiB2(0001)表面都不发生重构,但表面几层原子都出现明显的弛豫现象,其中以终止于硼原子的表面弛豫尤为明显,而终止于钛原子的表面相对较稳定,弛豫较轻;进一步对两种不同表面的表面能分析表明,终止于钛原子的表面在更宽的范围内具有较低的表面能;这些结果说明,终止于钛原子的表面较稳定.
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