STRUCTURE AND MAGNETIC PROPERTIES OF IRON-SILICON CLUSTERS IN A MULTICONFIGURATIONAL CALCULATION
K. V. Simon, A. V. Tulub
St. Petersburg State University, St. Petersburg, Russia
Keywords: железокремниевые кластеры, многоконфигурационные неэмпирические расчеты, магнитные моменты, основные и электронно-возбужденные состояния, расчеты DFT, стабильность магнитных свойств при изменении температуры, магма, iron-silicon clusters, multiconfigurational non-empirical calculations, magnetic moments, ground and electronic excited states, DFT calculations, stability of magnetic properties with temperature, magma
Abstract
The structure and spin moments of iron-silicon clusters FeSi
n are calculated by a multiconfigurational self-consistent field (MCSCF) method in order to refine the spin moments in the ground state and their changes during the transition from the ground electronic state to excited ones. Transition energies to the first singlet state are obtained for the first time; the degree of stability of magnetic properties with temperature is evaluated in a wide range. The limiting number of silicon atoms, which corresponds to the disappearance of the cluster magnetic moment is found. The non-empirical calculation is compared with the data of the elecron density functional method in its different variants. The presence of iron-silicon clusters in the substance can be the reason for a local alteration of the magnetic field.
DOI: 10.1134/S0022476615010011
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