Кванто-механический расчет электронной структуры Cа2CоWO6 в рамках теории функционала плотности

Abstract

In the present article are rearranged results of quantum - mechanical calculations of the electronic structure of half-metallic material Ca2CoWO6, with use two various schemes of calculation - GGA and GGA+U. Calculations of electronic structure were carried out by the full-potential (linearized) augmented plane-wave ((L)APW) + local orbital’s (lo) method by means of the WIEN2k software package.