Energy band structure calculation of crystalline solids using meshfree methods

무요소법을 이8한 결정고체의 에너지 띠 구조 계산

A meshfree formulation for the calculation of energy band structure is presented. The conventional meshfree shape function is modified to handle the periodicity of Bravais lattice, and applied to the calculation of real-space electronic-band structure. Numerical examples include the Kronig-Penney model potential and the empirical pseudopotentials of diamond and zinc-blonde semiconductors. Results demonstrate that the meshfree method be a promising one as a real-space technique for the calculations of diverse physical band structures.