对近几年过渡金属第一性原理的文献进行了详细的讨论与分析,发现第一性原理对部分金属和金属间化合物的物理性质的理论分析已取得了较大的成功,但是在对部分过渡金属纯单质的计算中仍存在较大问题.同时提出,通过比较由第一性原理的不同计算方法获取的相关数据和详细分析元素的微观组成可为物质的晶格稳定性提供合理的解释.
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