Magnetism and local distortions near carbon impurity in γ-iron

被引：78

作者：

Boukhvalov, D. W. ^{[1
,4
]}

Gornostyrev, Yu. N. ^{[1
,2
]}

Katsnelson, M. I. ^{[4
]}

Lichtenstein, A. I. ^{[3
]}

机构：

[1] Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620041, Russia

[2] Inst Quantum Mat Sci, Ekaterinburg 620107, Russia

[3] Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany

[4] Univ Nijmegen St Radboud Hosp, Inst Mol & Mat, NL-6525 ED Nijmegen, Netherlands

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 24期

关键词：

D O I：

10.1103/PhysRevLett.99.247205

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Local perturbations of the crystal and magnetic structure of gamma-iron near carbon interstitial impurity is investigated by ab initio electronic structure calculations. It is shown that the carbon impurity creates locally a region of ferromagnetic ordering with substantial tetragonal distortions. Exchange integrals and solution enthalpy are calculated, the latter being in very good agreement with experimental data. The effect of the local distortions on the carbon-carbon interactions in gamma-iron is discussed.

引用

页数：4

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