摘要
使用基于混合基表示的第一原理赝势法 ,研究了CuSn化合物的电子与几何结构性质 .得出CuSn二元化合物在NaCl结构、CsCl结构、闪锌矿结构、WC结构、NiAs结构和四角结构 (在CsCl结构计算的基础上 ,再沿C轴畸变 )下的体系“能量 体积”的关系 ,即能量与结构相图 ;还给出了最稳定相的能带结构、电子态密度以及电荷密度分布等性质 ,也讨论了CuSn在最稳定的NiAs结构下电子键合性质的特点 .计算得到的CuSn能量最低结构为NiAs结构 。
The mixed-basis expansion of the wave-function together with the first-principles norm-con serving non-local pseudopotentials method has been used to study the electronic structures and geometric properties of CuSn under various structures, i. e. the NaCl-type, CsCl-type, Zinc-blende-type, WC-type, NiAs-type structures and tetragonal structure, which changes along the C-axis based on the CsCl structure. The relationship between the cohesive energies and the volumes of different structures, i. e. the energy-structure phase diagram, is presented. The result shows the NiAs-structure at low temperature is the most stable structure of CuSn. Furthermore, the band structures, electronic densities of states, charge density contour plots and bonding characters for CuSn crystallized in NiAs structure are also discussed. It is shown that the calculated stable phase for CuSn is consistent with the experiment result.
基金
国家自然科学基金资助项目 ( 10 1740 5 8)
关键词
CuSn
电子结构
晶体结构
第一原理赝势法
CuSn
electronic structures
crystal structures
first-principles calculations
