Site preference, magnetism and lattice vibrations of intermetallics Lu2Fe17-xTx (T=Cr, Mn, Ru)

被引：9

作者：

Li, Jin-Chun ^{[1
]}

Qian, Ping ^{[1
]}

Zhang, Zhen-Feng ^{[1
]}

Yuan, Xiao-Jian ^{[2
]}

Wang, Yi-Wen ^{[1
]}

Shen, Jiang ^{[1
]}

Chen, Nan-Xian ^{[1
,3
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

[2] Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China

[3] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2013年 / 201卷

基金：

中国国家自然科学基金;

关键词：

Intermetallics; Site preference; Magnetic moments; Lattice vibration; AUGMENTED-WAVE METHOD; HIGH-PRESSURE; NEUTRON-DIFFRACTION; SINGLE-CRYSTALS; PHASE-STABILITY; MAGNETIZATION; R2FE17; FE; MO; CR;

D O I：

10.1016/j.jssc.2013.03.002

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu2Fe17-xTx (T=Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4f site. The order of site preference is given as 4f, 12k, 12j and 6g for Lu2Fe17-xTx. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu2Fe17-xTx compounds. Results show that the calculated total magnetic moment of Lu2Fe17 compound is M=37.34 mu(B)/f.u. In addition, the total and partial phonon densities of states are evaluated first for these complicated structures. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：250 / 255

页数：6

共 32 条

[1] Magnetic properties of (Lu1-xYx)2Fe17 single crystals [J].

Andreev, A ;

Rafaja, D ;

Kamarad, J ;

Arnold, Z ;

Homma, Y ;

Shiokawa, Y .

PHYSICA B-CONDENSED MATTER, 2004, 348 (1-4) :141-145

[2] Pressure study of magnetism in (Lu0.8Ce0.2)2Fe17 and Lu2Fe16.5Ru0.5 single crystals [J].

Andreev, A. V. ;

Kamarad, J. ;

Tereshina, E. A. ;

Komatsubara, T. ;

Satoh, I. .

JOINT 21ST AIRAPT AND 45TH EHPRG INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2008, 121

[3] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[4] Atomistic study of the phase stability and site preference for Gd3(Fe,T)29 (T=V, Ti, Cr, Mo, Cu, Ag) [J].

Chen, NX ;

Shen, J ;

Wang, XL .

JOURNAL OF ALLOYS AND COMPOUNDS, 2003, 359 (1-2) :91-98

[5] CARLSSON-GELATT-EHRENREICH TECHNIQUE AND THE MOBIUS-INVERSION THEOREM [J].

CHEN, NX ;

REN, GB .

PHYSICAL REVIEW B, 1992, 45 (14) :8177-8180

[6] Multidimensional inverse lattice problem and a uniformly sampled arithmetic Fourier transform [J].

Chen, NX ;

Chen, ZD ;

Wei, YC .

PHYSICAL REVIEW E, 1997, 55 (01) :R5-R8

[7] MAGNETIC HYPERFINE FIELDS IN Y2FE17-XSIX COMPOUNDS [J].

GE, SH ;

MAO, MX ;

CHENG, ZH ;

LI, CX ;

SUN, JJ ;

LI, FS ;

LIN, Q .

HYPERFINE INTERACTIONS, 1993, 78 (1-4) :445-449

[8] MAGNETIC TRANSITION AND ANOMALOUS THERMAL-EXPANSION IN R2FE17 COMPOUNDS [J].

GIVORD, D ;

LEMAIRE, R .

IEEE TRANSACTIONS ON MAGNETICS, 1974, MA10 (02) :109-113

[9] A high-resolution neutron study of Y2Fe15Cr2 at 77 K including magnetic properties [J].

Hao, YM ;

Zhang, PL ;

Zhang, JX ;

Sun, XD ;

Yan, QW ;

Ridwan ;

Mujamilah ;

Gunawan ;

Marsongkohadi .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1996, 8 (09) :1321-1324

[10] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

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