【摘要】 用基于第一性原理的全势能线性Muffin Tin轨道组合 (FP LMTO)方法计算了SnTe的总能 ,给出了体系平衡时的晶格常数及其能带结构 ,并讨论了取不同的交换关联势对计算结果的影响 .更多还原

【Abstract】 The total energy and the electronic band structure of SnTe were calculated with the FP LMTO method based on first principles. The lattice constant and band structure were deduced from the lowest energy point of total energy. The effects of different exchange correlation potentials on both total energy and electronic band structure are discussed.更多还原