| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method for predicting a magnetic property not only in an itinerant electron system but also in a localized electron system or in an intermediate electron system spreading to both electron systems, and a method capable of predicting by easy calculating the magnetic property of a material such as a large molecule, a crystalline compound and a polymer compound. <P>SOLUTION: By using a linear combination of a molecular orbital or a crystal orbit of a material, a localized magnetic orbit of the material or a localized magnetic crystal orbit thereof is determined from the maximum overlapping condition evaluated between the linear combination and a reference orbital localized on an atomic orbital, and a magnetic interaction of the material is evaluated by using the localized magnetic orbit or the localized magnetic crystal orbit, and the magnetic property of the material is predicted based on the evaluation of the magnetic interaction. <P>COPYRIGHT: (C)2004,JPO&NCIPI</p> |
