Pressure dependence of electronic structure and magnetic properties in Fe_(16)N_2

Chen Y.; Mi W.; Song Q.Yan H.Wei T.

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Pressure dependence of electronic structure and magnetic properties in Fe_(16)N_2

机译：Pressure dependence of electronic structure and magnetic properties in Fe_(16)N_2

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The electronic structures and magnetic properties of Fe_(16)N _2 system and their pressure dependence were investigated by using first-principles calculations based on the density functional theory. It has been found that the total magnetic moment in Fe_(16)N_2 system decreases monotonically as increasing pressure from 0 to 14.6 GPa. A phase transition from ferromagnetic (FM) to non-magnetic (NM) occurs with a volume collapse of around 0.008 nm~3 at 14.6 GPa, The lattice constants a and c for magnetic results decrease monotonically as pressure increasing from 0 to 14.6 GPa, at 14.6 GPa, the lattice constant a decreases sharply, on the contrary, the lattice constant c increases abruptly. We think that the change of microscopic structure of Fe_(16)N_2 is responsible for the phase transition from FM to NM

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《Solid State Communications》 |2011年第24期|1903-1906|共4页
作者
Chen Y.; Mi W.; Song Q.Yan H.Wei T.;
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作者单位

College of Science, Civil Aviation University of China, Tianjin, 300300, China;

Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin 300072, China;

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
A. Fe16N2; B. First-principles; D. Electronic structure; D. Magnetic moment;

Pressure dependence of electronic structure and magnetic properties in Fe_(16)N_2

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