Volume dependence of electronic structure and magnetic properties of Fe16N2

被引：8

作者：

Chen, Yifei ^{[1
,2
,3
]}

Song, Qinggong ^{[1
]}

Yan, Huiyu ^{[1
]}

Wei, Tong ^{[1
]}

Yang, Xiong ^{[1
]}

机构：

[1] Civil Aviat Univ China, Coll Sci, Tianjin 300300, Peoples R China

[2] Tianjin Univ, Tianjin Key Lab Low Dimens Mat Phys & Preparing T, Inst Adv Mat Phys, Tianjin 300072, Peoples R China

[3] Tianjin Univ, Fac Sci, Tianjin 300072, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 03期

基金：

中国国家自然科学基金;

关键词：

Fe16N2; First-principles; Electronic structure; Magnetic moment; LOCAL-DENSITY APPROXIMATION; SINGLE-CRYSTAL FILMS; FE-N FILMS; IRON NITRIDES; MOMENT;

D O I：

10.1016/j.physb.2011.11.027

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using first-principles calculations based on density functional theory, we investigated systematically the electronic structures and magnetic properties of Fe16N2 system and their unit cell volume dependence. It has been found that total magnetic moment increases as increasing unit cell volume of Fe16N2. In addition, it also has been found that the d electron number on Fe I, Fe II and Fe III atoms decreases as increasing unit cell volume and the local magnetic moment on Fe atoms increases with the decrease of d electron number. The present study provides a clear insight into the numerous conflicting experimental results on the magnetic properties of Fe16N2 system. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：519 / 522

页数：4

共 28 条

[1] Structure and magnetic properties of RF sputtered Fe-N films [J].

Chen, YF ;

Jiang, EY ;

Li, ZQ ;

Mi, WB ;

Wu, P ;

Bai, HL .

JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2004, 37 (10) :1429-1433

[2] FULL-POTENTIAL CALCULATIONS OF THE MAGNETIZATION OF FE16N2 AND FE4N [J].

COEHOORN, R ;

DAALDEROP, GHO ;

JANSEN, HJF .

PHYSICAL REVIEW B, 1993, 48 (06) :3830-3834

[3] THE MAGNETIZATION OF BULK ALPHA''-FE16N2 (INVITED) [J].

COEY, JMD .

JOURNAL OF APPLIED PHYSICS, 1994, 76 (10) :6632-6636

[4] Synthesis and magnetic properties of iron nitride films deposited on Ge(100) by reactive ion beam sputtering [J].

Ding, XZ ;

Zhang, FM ;

Yan, JS ;

Shen, HL ;

Wang, X ;

Liu, XH ;

Shen, DF .

JOURNAL OF APPLIED PHYSICS, 1997, 82 (10) :5154-5158

[5] ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF FE16X2 (X = B, C AND N) [J].

ISHIDA, S ;

KITAWATASE, K ;

FUJII, S ;

ASANO, S .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (03) :765-774

[6] METASTABLE FE NITRIDES WITH HIGH-BS PREPARED BY REACTIVE SPUTTERING [J].

KANO, A ;

KAZAMA, NS ;

FUJIMORI, H ;

TAKAHASHI, T .

JOURNAL OF APPLIED PHYSICS, 1982, 53 (11) :8332-8334

[7] Effect of nitrogen partial pressure and temperature on RF sputtered Fe-N films [J].

Kappaganthu, SR ;

Sun, Y .

SURFACE & COATINGS TECHNOLOGY, 2003, 167 (2-3) :165-169

[8] NEW MAGNETIC MATERIAL HAVING ULTRAHIGH MAGNETIC-MOMENT [J].

KIM, TK ;

TAKAHASHI, M .

APPLIED PHYSICS LETTERS, 1972, 20 (12) :492-+

[9] EPITAXIAL-GROWTH AND MAGNETIC-PROPERTIES OF FE16N2 FILMS WITH HIGH SATURATION MAGNETIC-FLUX DENSITY [J].

KOMURO, M ;

KOZONO, Y ;

HANAZONO, M ;

SUGITA, Y .

JOURNAL OF APPLIED PHYSICS, 1990, 67 (09) :5126-5130

[10] THE GIANT MAGNETIC-MOMENT AND ELECTRONIC CORRELATION EFFECT IN FERROMAGNETIC NITRIDE FE16N2 [J].

LAI, WY ;

ZHENG, QQ ;

HU, WY .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (18) :L259-L264

← 1 2 3 →