Density of electronic states of some perovskite-like structures forecasting by the example of CaTiO3

Аuthors

Abgarian K. К.^*, Bazhanov D. I.^1**, Kholomeeva A. A.^2***

1. Lomonosov Moscow State University, 1, Leninskie Gory, Moscow, 119991, Russia
2. Institution of Russian Academy of Sciences Dorodnicyn Computing Centre of RAS, 40, Vavilov st., Moscow, 119333, Russia

*e-mail: kristal83@mail.ru
**e-mail: dmibaz@sols347-5.phys.msu.ru
***e-mail: holomeev@ccas.ru

Abstract

In the given work the algorithm of forecasting of density of electronic states of any crystalline material, proceeding from bases of the quantum theory, together with algorithms of construction and an estimation of stability of crystalline structures and their property which have been earlier developed and described in our works is described. In article by the example of well-known perovskites it is shown, how, using for calculations only the standard data about the elements entering into investigated structure, and assumptions about symmetry type of crystalline structure, possible to predict not only atoms positions in a standard crystalline cell, but also to define parameters of a cell and density of electronic conditions of substance precisely. Perovskite CaTiO3 is studied in detail from the point of view of its electronic structure. These approaches could be applied for creation new materials for aviation and space-rocket fields.

Keywords:

mathematical modeling, optimization methods, crystalline structures, computational algorithms, solid state physics, pseudo-potentials, density of states