Preliminary study of the linear Muffin-Tin orbital method Muffin-Tin轨道线性组合方法的初步探讨
Subsequently, the electronic structure and properties of characteristic crystal can be calculated by way of density functional theory ( linear Muffin-tin orbital ), then the properties of real alloys with the same structure as characteristic crystal were obtained by general Vegard Law. 然后用密度泛函理论的线性Muffintin轨道法研究特征晶体的电子结构和性质;
The chemisorption of one monolayer Au atoms on an ideal Si ( 100 ) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. 用TB-LMTO方法研究单层的Au原子在理想的Si(100)表面的化学吸附。