Part of the results of the key project "Search for novel rare-earth functional materials" supported by the National Natu......

介绍了新近发展的基于密度泛函理论的全势能线性缀加平面波((L)APW)+局域轨道(lo)方法,并对R(Fe,Si)12化合物(R=Y,Nd)作了理论计算......

采用x射线粉末衍射方法测量了不同温度下R(Fe,Mo)12化合物(R=Nd,Y,Dy)的晶格常数,对沿不同轴向的热膨胀反常程度进行了计算.分析认......

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW ......