Interstitial Cr Impurities in Iron: Multiferroic Properties

• Published in: Наносистеми, наноматеріали, нанотехнології
• Date: 2011
• Main Authors: Duriagina, Z.A., Pavlenko, N., Shcherbovskikh, N.
• Format: Article
• Language: English
• Published: Інститут металофізики ім. Г.В. Курдюмова НАН України 2011
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/74480
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Interstitial Cr Impurities in Iron: Multiferroic Properties / Z.A. Duriagina, N. Pavlenko, N. Shcherbovskikh // Наносистеми, наноматеріали, нанотехнології: Зб. наук. пр. — К.: РВВ ІМФ, 2011. — Т. 9, № 2. — С. 441-455. — Бібліогр.: 18 назв. — англ.

Using the density functional theory, we perform a full atomic relaxation of the bulk ferrite with 12.5%-concentration of monoatomic interstitial Cr, which is periodically located at the edges of the Feα b.c.c. cell. As shown, structural relaxation leads to significant atomic displacements and result...