First-principle investigation of the electronic and magnetic properties of PbMn(SO4)2

被引：2

作者：

Wu, Fang ^{[1
]}

Kan, Er-jun ^{[2
]}

Li, Zhen-yu ^{[3
]}

机构：

[1] Nanjing Forestry Univ, Sch Sci, Nanjing 210037, Peoples R China

[2] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Peoples R China

[3] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Peoples R China

来源：

FRONTIERS OF PHYSICS | 2011年 / 6卷 / 01期

关键词：

first-principle calculations; magnetic properties; spin exchange; SPIN-EXCHANGE INTERACTIONS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CLASSICAL SPIN; DIMER; SOLIDS; METALS; OXIDE;

D O I：

10.1007/s11467-010-0154-z

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The magnetic properties of oxide PbMn(SO4)(2) consisted of MnO6 octahedra which connected with each other through SO4 tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic and magnetic properties with first-principle calculations. Our results show that all Mn ions have high spin states, namely, S = 5/2, and the magnetic couplings between NN and NNN are antiferromagnetic, which agree well with the experimental results. Besides, the surprising results of spin exchange interactions between the NN and NNN are excellently explained with extended Huckel tight-binding calculations.

引用

页码：96 / 99

页数：4

共 50 条

[21] First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2
Liu Xiao-liang
Ren Yi
Xu Hui
Zhao Zhong-wei
JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY, 2010, 17 (05): : 888 - 894
[22] Investigation on the stability, mechanism and electronic properties of rutile TiO2 via first-principle calculations
Gai, Xinghui
Zhu, Wenya
Ma, Yike
Wang, Xueting
Yang, Dewu
MATERIALS TODAY COMMUNICATIONS, 2024, 38
[23] First-principle study of the electronic structures and ferroelectric properties in BaZnF4
Cao, D.
Cai, M. -Q.
Tang, C. -H.
Yu, P.
Hu, W. -Y.
Du, Y.
Huang, B. -Y.
Deng, H. -Q.
EUROPEAN PHYSICAL JOURNAL B, 2010, 74 (04): : 447 - 450
[24] First-principle study of the electronic structures and ferroelectric properties in BaZnF4
D. Cao
M.-Q. Cai
C.-H. Tang
P. Yu
W.-Y. Hu
Y. Du
B.-Y. Huang
H.-Q. Deng
The European Physical Journal B, 2010, 74 : 447 - 450
[25] First-principle Investigation of Structural, Elastic, Electronic and Thermal properties of Dysprosium Hafnate Oxides
Niu, Hui
PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2018, VOL 12, 2019,
[26] First-Principle Investigation of Structural, Electronic and Magnetic Properties in Mn2RhZ (Z = Si, Ge, and Sn) Heusler Alloys
Bensaid, Djillali
Hellal, Tayeb
Ameri, Mohammed
Azzaz, Yahia
Doumi, Bendouma
Al-Douri, Y.
Abderrahim, Bennadji
Benzoudji, Fethi
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 29 (07) : 1843 - 1850
[27] First-Principle Investigation of Structural, Electronic and Magnetic Properties in Mn2RhZ (Z = Si, Ge, and Sn) Heusler Alloys
Djillali Bensaid
Tayeb Hellal
Mohammed Ameri
Yahia Azzaz
Bendouma Doumi
Yarub Al-Douri
Bennadji Abderrahim
Fethi Benzoudji
Journal of Superconductivity and Novel Magnetism, 2016, 29 : 1843 - 1850
[28] First-principle investigation of electronic structure and optical properties of In-doped wurtzite ZnO
Li P.
Wang X.
Wang H.
Song X.
Xi T.
Yu X.
Yang P.
International Journal of Materials and Structural Integrity, 2011, 5 (2-3) : 262 - 272
[29] First-principle investigation of the relaxed structure and electronic properties of the Cu(110) vicinal surface
Shu, Yu
Zhang, Jian-Min
Wang, Guo-Hong
Xu, Ke-Wei
SURFACE AND INTERFACE ANALYSIS, 2010, 42 (02) : 53 - 58
[30] Electronic structure and interaction in CH4@C60: a first-principle investigation
Jia, Ang
Huang, He
Zuo, Zhong-fu
Peng, Yon-jin
JOURNAL OF MOLECULAR MODELING, 2022, 28 (07)

← 1 2 3 4 5 →