Electronic structure and magnetic properties of iron by ab initio calculations: recent advances SOB, M., FRIAK, M. vol. 38 (2000), no. 4, pp. 225 - 238
Abstract Recent results of ab initio electronic structure calculations in iron are reviewed and their application to studies of magnetic properties, phase stability and extended defects is demonstrated. A special attention is paid to the bcc-hcp and bcc-fcc transformation paths and to the changes of magnetic ordering during those transformations. The role of ab initio calculations in atomistic modelling of extended defects such as grain boundaries, interphase interfaces, etc., is discussed. Key words electronic structure, magnetic properties, magnetic moments, first-principles electronic structures calculations Full text (5215 KB)
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