Зависимость электронных и магнитных свойств Sr3Ir2O7 от давления

Abstract

The work is devoted to the investigation of the crystal structure, electronic and magnetic properties of Sr3Ir2O7 for ambient pressure phase and hight pressure phase. In order to solve this problem the first-principles calculations were used. Having calculated an equilibrium atomic structure we analyze the electronic excitation spectrum and band structure at different pressures. As a result the ground-state expectation value of the spin-orbit operator of the d-states, <LS> was calculated.