PHYSICAL PROPERTY PREDICTION METHOD, DESIGNING SYSTEM, DESIGNING KNOWLEDGE BASE, DESIGNING KNOWLEDGE BASE SYSTEM AND DEVELOPMENT SYSTEM OF PERIODIC-SYSTEM MATERIAL

摘要

PURPOSE:To predict and analyze physical properties in a periodicsystem material such as a crystal, a polymer or the like which can be applied to a semiconductor or the like by a method wherein the overlap integral of the Bloch function in adjacent wave-number vectors in the Brillouin region is found. CONSTITUTION:The Shr dinger equation and the Born-von Kormon boundary condition are used, and the Bloch function and the energy of a periodic-system material are found in individual wave-number vectors. Then, the overlap integral between the Bloch functions PSIm(KA), PSIi(KB) in adjacent wave-number vectors KA, KB is found by using Sim=. Then, a band-arrangement operation matrix Rmn is operated (S3), and it is diagonalized. On the basis of an eigenvalue thetap and an eignevector Unp which have been obtained by its diagonalization, the Bloch function which corresponds in a one-to-one manner in the adjacent wave number vectors KA, KB is found from Expressions I, II, and an energy band which corresponds in a one-to-one manner is found (S5).