| 摘要 |
In a system for optimization of method for determining material properties when searching for materials having defined properties, comprising a computing unit with a processor and a device for presentation of data and calculation results, and with access to data on materials, and a testing unit carrying out tests on real materials and communicating with the computing unit, the computing unit having a module (60) for construction of a model of an ideal material, which comprises a module (64) for calculation of complete sets of pairs of the energy eigenvalues E i (i=1..n) and eigenfunctions being linear combinations of basis vectors, and a module (68) for calculation of courses of temperature dependencies of free energy, internal energy, entropy, magnetic susceptibility, calculated for a field applied along (x and z) or (x, y and z) directions, and Schottky specific heat in order to determine the calorimetric, electron and magnetic properties of a material containing ions in the defined environment of the Crystal Electric Field (CEF). |
