The calculated magnetic, electronic and thermodynamic properties of Ce3Co29Si4B10 compound

被引：1

作者：

Huo, Jin-Rong ^{[1
]}

Wang, Xiao-Xu ^{[1
,2
]}

Hu, Yao-Wen ^{[3
]}

Zhang, Guo-Hua ^{[1
]}

Cheng, Hai-Xia ^{[1
]}

Li, Lu ^{[1
]}

Qian, Ping ^{[1
]}

机构：

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

[2] Beijing Comp Ctr, Cloud Comp Dept, Beijing 100084, Peoples R China

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

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2016年 / 237卷

基金：

中国国家自然科学基金;

关键词：

Rare-earth compound; Magnetic properties; Electronic structure; Thermodynamic properties; SITE PREFERENCE; LATTICE-VIBRATIONS; R3CO29SI4B10; MOBIUS; RU; GD; CO; CR; TI;

D O I：

10.1016/j.jssc.2016.02.013

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The magnetic moment, lattice parameter and atom fraction coordinates for Ce3Co29Si4B10 are calculated by the first-principles GGA+U method, and the results indicate that the calculated and experimental values are basically accordant when U=2.6 eV. We study the interaction effect and orbital hybridization between Co and Ce atoms. The projected density of states at U=2.6 eV which provided by Co-2c, Ce-2b and Ce-4d sites are contrasted with else U values. Meanwhile the electron density of states for different sites and the distance between various atoms are exhibited. In addition, the thermodynamic properties of Ce3Co29Si4B10 are evaluated by using a series of interatomic pair potentials. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：174 / 182

页数：9

共 50 条

[21] Magnetic structure of Nd3Co29Si4B10 -: art. no. 10M502
Zhang, H
Hofmann, M
Kennedy, SJ
Campbell, SJ
JOURNAL OF APPLIED PHYSICS, 2005, 97 (10)
[22] Magnetic and magnetocaloric properties of the new rare-earth-transition-metal intermetallic compound Gd3Co29Ge4B10
Hill, P.
Dubenko, Igor
Samanta, Tapas
Quetz, Abdiel
Ali, Naushad
JOURNAL OF APPLIED PHYSICS, 2012, 111 (07)
[23] Magnetic and thermodynamic properties of Ce23Ru7Mg4 compound
Debnath, J. C.
Strydom, A. M.
Niehaus, O.
Poettgen, R.
PROCEEDINGS OF SAIP2014: THE 59TH ANNUAL CONFERENCE OF THE SOUTH AFRICAN INSTITUTE OF PHYSICS, 2014, : 19 - 23
[24] Magnetic, electronic and thermodynamic properties of the heavy fermion compound CeNiAl4
Kowalczyk, A.
Tolinski, T.
Szewczyk, A.
Gutowska, M.
Tran, V. H.
Chelkowska, G.
INTERMETALLICS, 2009, 17 (08) : 603 - 606
[25] Magnetic, electronic transport and thermodynamic properties of Ce5CuSn3
Tran, VH
JOURNAL OF ALLOYS AND COMPOUNDS, 2004, 383 (1-2) : 281 - 285
[26] Magnetic, electronic transport and thermodynamic properties of Ce 5CuSn3
Tran, V.H.
Journal of Alloys and Compounds, 2004, 383 (1-2): : 281 - 285
[27] Crystal Structures and Magnetic Properties of the R3Co29Ge4B10 (R = Ce, Pr, Nd, Sm, Gd, and Dy) Borides
Nazmiye Kervan
Selçuk Kervan
Igor Dubenko
Tapas Samanta
Naushad Ali
Fatma Güçlü
Ayşe Özdemir
Journal of Superconductivity and Novel Magnetism, 2015, 28 : 1645 - 1648
[28] Crystal Structures and Magnetic Properties of the R3Co29Ge4B10 (R = Ce, Pr, Nd, Sm, Gd, and Dy) Borides
Kervan, Nazmiye
Kervan, Selcuk
Dubenko, Igor
Samanta, Tapas
Ali, Naushad
Guclu, Fatma
Ozdemir, Ayse
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2015, 28 (05) : 1645 - 1648
[29] CRYSTALLOGRAPHIC AND MAGNETIC CHARACTERISTICS OF THE CE3CO20B COMPOUND
JURCZYK, M
PHYSICA STATUS SOLIDI A-APPLIED RESEARCH, 1987, 100 (02): : K173 - K176
[30] Electronic structure and magnetic properties of the ThCo4B compound
Benea, D.
Pop, V.
Isnard, O.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2008, 320 (1-2) : 36 - 42

← 1 2 3 4 5 →