METHOD FOR PREDICTING ELECTRON STATE OF COMPOUND HAVING STRUCTURAL DEFECT

摘要

PURPOSE:To precisely find the electron state of the compound having complicated crystal structure in a short time. CONSTITUTION:An object substance is selected first (S101) and the crystal structure of the object compound is assumed (S102). A cluster model on which the crystal structure assumed in S102 is reflected is composed of tens of atoms (S103) and point charges which satisfy a Madelung potential in unit gratings of crystal are substituted for the part other than the constituted cluster model to generate a virtual molecule (S104). As for the virtual molecule generated in S104, the electron state of the virtual molecule in the Madelung potential that the respective arranged point charges generate is calculated by using a molecular orbital method (S105).