The magnetic behavior and electronic structure of manganese (II)-azido complex [Mn(L)2(N3)2]n studied by first-principle calculation

被引：2
|
作者：
Yao, K. L.
Zhang, Y. S. [1 ]
Liu, Z. L.
Yu, L. H.
Wang, X. L.
机构：
[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
来源：
PHYSICS LETTERS A | 2006年 / 359卷 / 03期
基金：
中国国家自然科学基金;
关键词：
Mn(L)(2)(N3)(n); azido group;
D O I：
10.1016/j.physleta.2006.06.033
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Manganese (II)-azido complex [Mn(L)(2)(N3)(2)](n) (L=4-cyanopyridine) has been studied with the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The result shows that magnetic coupling through azido groups should be attributed to the spin delocalization effect. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：227 / 233
页数：7
相关论文
共 50 条
  • [21] Synthesis, crystal structure and magnetic properties of the first single azido-bridged copper(II) chain [Cu(bpym)(N3)2]n (bpym = 2,2′-bipyrimidine)
    De Munno, G
    Lombardi, MG
    Paoli, P
    Lloret, F
    Julve, M
    INORGANICA CHIMICA ACTA, 1998, 282 (02) : 252 - 256
  • [22] Electronic Structure and Dielectric Properties of Azides Ca(N3)2 and Sr(N3)2
    Filippov, D. I.
    Gordienko, A. B.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 60 (04) : 509 - 517
  • [23] Synthesis, crystal structure and magnetic properties of the complex [C(NH2)3]2 [Mn(N3)4] with a polynuclear azido-bridged chain anion
    Qian, Kun
    Yu, Yan-hong
    Ye, Yao-Hui
    Fan, Hao
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 2017, 72 (03): : 171 - 174
  • [24] Synthesis and crystal structure of a one-dimensional azido-bridged manganese (II) compound [Mn(N3)2(H2O)3•C6H12N4]n
    Chen, H
    Wang, WG
    Zhang, XF
    Chen, CN
    Liu, QT
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2006, 25 (02) : 135 - 138
  • [25] Synthesis and Crystal Structure of a One-dimensional Azido-bridged Manganese （II） Compound [Mn（N3）2（H2O）3·C6H12N4]n
    CHEN Hui WANG Wen-Guo ZHANG Xiao-Feng CHEN Chang-Neng LIU Qiu-Tian② (State Key Laboratory of Structural Chemistry
    Chinese Journal of Structural Chemistry, 2006, (02) : 135 - 138
  • [26] Role of the electronic structure in the morphotropic phase boundary of TbxDy1-xCo2 studied by first-principle calculation
    Zhang, Dongyan
    Ma, Xiaohua
    Yang, Sen
    Song, Xiaoping
    JOURNAL OF ALLOYS AND COMPOUNDS, 2016, 689 : 1083 - 1087
  • [27] Electronic structure of Cr impurity in Al2O3 from first-principle calculation
    Mazurenko, VV
    Varaksin, AN
    Mazurenko, VG
    Kortov, VS
    Anisimov, VI
    PHYSICA B-CONDENSED MATTER, 2004, 344 (1-4) : 385 - 390
  • [28] A first-principle study of N-neighbor influence on electronic structure and magnetic properties of Fe
    Kong, Y
    Pelzl, J
    Li, FS
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1999, 195 (02) : 483 - 487
  • [29] First-principle calculation of the electronic structure, DOS and effective mass TlInSe2
    Ismayilova, N. A.
    Orudzhev, G. S.
    Jabarov, S. H.
    MODERN PHYSICS LETTERS B, 2017, 31 (14):
  • [30] Poly[bis(μ2-azido-κ2N1:N3)(μ2-3,5-di-2-pyridyl-1,2,4-triazole-κ4N1,N5:N2,N3)manganese(II)]
    Hu, Sheng
    Zhang, Shu-Hua
    Zeng, Ming-Hua
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2007, 63 : M2543 - U964
12345