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

[31] Crystal and Electronic Structures and Magnetic Properties of Eu3Tt2As4 ( Tt = Si, Ge)
Liu, Xiao-Cun
Xia, Sheng-Qing
Lei, Xiao-Wu
Pan, Ming-Yan
Tao, Xu-Tang
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2014, 2014 (13) : 2248 - 2253
[32] Complex Borides RE10Ru4B4 (RE = Ce, Pr, Nd, Sm) - Bonding Peculiarities and Magnetic Properties
Mishra, Trinath
Eul, Matthias
Matar, Samir F.
Poettgen, Rainer
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2010, 636 (07): : 1236 - 1241
[33] Magnetic and magnetocaloric properties of rare earth intermetallic compound Gd3Co4Ge13
Morozkin, A. V.
Garshev, A. V.
Yapaskurt, V. O.
Quezado, S.
Malik, S. K.
Nirmala, R.
AIP ADVANCES, 2024, 14 (02)
[34] Magnetic properties of new ternary-compounds Ce2Sc3M4 (M = Si, Ge)
Yokoyama, M
Kosaka, M
Uwatoko, Y
PHYSICA B, 2000, 281 : 112 - 113
[35] Study of Structural, Electronic, Magnetic, Elastic, and Thermodynamic Properties of Co4N Antiperovskite by First Principles and Monte Carlo Simulation
Azouaoui, Abdelouahid
Benzakour, Najib
Hourmatallah, Ahmed
Bouslykhane, Khalid
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2021, 258 (02):
[36] Structural, electronic, elastic, magnetic and optical properties of binary intermetallic compounds AB3 (A = Si, Ge, Sn and B = Cr, V, Nb)
Khan, M. A.
Ullah, Hayat
Ali, Manzar
Laref, A.
CHINESE JOURNAL OF PHYSICS, 2019, 59 : 92 - 109
[37] Electronic Structure, Magnetic Properties, and Mixed Valence Character of Ce2Ni3Si5 from First Principles Calculations
Ibrahim, Ismail A. M.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (29) : 2475 - 2480
[38] Electronic and magnetic properties of the CuO4- and Co2CuO10-complexes in diluted magnetic semiconductors and transition metal oxides
Andriotis, Antonis N.
Menon, Madhu
MATERIALS RESEARCH EXPRESS, 2019, 6 (08)
[39] Magnetoimpedance and magnetic properties of Co72Fe5Ni10Cr5Si7B3 amorphous ribbons in different states
Chlenova, A. A.
Stepanova, E. A.
Golubeva, E. V.
Lotfollahi, Z.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2017, 440 : 210 - 212
[40] Crystallization kinetics and magnetic properties of Fe63.5Co10Si13.5B9Cu1Nb3 nanocrystalline powder cores
Wang, Ru-wu
Liu, Jing
Wang, Zhen
Gan, Zhang-hua
Xiang, Zhi-dong
Lu, Zhi-hong
Li, Yun-bao
Wang, Deng-jing
Yuan, Jie
Wang, Yu-hua
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2012, 358 (02) : 200 - 203

← 1 2 3 4 5 →