First principles calculations of the magnetic properties of Fe-N systems

Dan Li; Jong Wook Roh; Kye Jin Jeon; You Song Gu; Wooyoung Lee

doi:10.1002/pssb.200844090

First principles calculations of the magnetic properties of Fe-N systems

Dan Li, Jong Wook Roh, Kye Jin Jeon, You Song Gu, Wooyoung Lee

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems, After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-4 bond lengths in the Fe-4 systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments.

Original language	English
Pages (from-to)	2581-2585
Number of pages	5
Journal	Physica Status Solidi (B) Basic Research
Volume	245
Issue number	11
DOIs	https://doi.org/10.1002/pssb.200844090
Publication status	Published - 2008 Nov

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "First principles calculations of the magnetic properties of Fe-N systems",

abstract = "We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems, After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-4 bond lengths in the Fe-4 systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments.",

author = "Dan Li and Roh, {Jong Wook} and Jeon, {Kye Jin} and Gu, {You Song} and Wooyoung Lee",

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T1 - First principles calculations of the magnetic properties of Fe-N systems

AU - Li, Dan

AU - Roh, Jong Wook

AU - Jeon, Kye Jin

AU - Gu, You Song

AU - Lee, Wooyoung

PY - 2008/11

Y1 - 2008/11

N2 - We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems, After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-4 bond lengths in the Fe-4 systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments.

AB - We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems, After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-4 bond lengths in the Fe-4 systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments.

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