Oa Theory And Dvm Methods Of Electronic Structure And Physical Properties Of Al, Ti, Rh, And Ir

Since the properties of materials is determined by their lectronic structure, the materials design should be deeped into the research of the electronic structure . Nowadays there are first-principles theory based on quantum mechanics and some semiexpirical and expirical methods in the field of materials design. In this paper, by using DVM-one of the methods based on the first-principles theory and OA theory the author has finished some research work as follows:Firstly, The author has studied the rare metal Rh and Ir systemically. The electronic structure and the properties which isn't related to the defect of pure metal Rh and Ir with different crystal structure and liquid have been studied by using the one-atom theory and the reasons of the forming of different crystal structures have also been analyzed.Secondly, the author studied and analyzed pure metal Al, Ti, Rh and Ir by DVM and determined the electronic structure and properties with different crystal structure. At the same tune the total state density figure and charge density figure have given out by which the properties of metals can be analyzed.Finally, the paper integrated the data of the electronic structure and physical properties obtained by the two methods and analyzed them according to the experimental data. The accuracy and practicability of the two methods have been discussed. From above, the properties of metals can be described in detail and perfectly. And some useful discussions of materials design have been made in this paper.