Citation: LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun. First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2101-2106. doi: 10.3866/PKU.WHXB20110724 shu

First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets

1.
1. College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
2. College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
3. School of Physical Science and Technology, Southwest University, Chongqing 400715, P. R. China

Received Date: 12 January 2011
Available Online: 30 May 2011
Fund Project: 重庆邮电大学博士启动基金(A2008-63)资助项目 (A2008-63)

By performing first-principles calculations based on the density functional theory we optimized the geometric structures of TmZn₁₅S₁₆ (Tm=V, Cr, Mn) and determined their magnetic properties. TmZn₁₅S₁₆ are typical half-metallic ferromagnets. The supercell magnetic moments of VZn₁₅S₁₆, CrZn₁₅S₁₆, and MnZn₁₅S₁₆ are 3.0099μ_B, 3.9977μ_B, and 5.0092μ_B, respectively, and these arise mainly from the Tm ions. The half-metallicity of CrZn₁₅S₁₆ is more stable than that of VZn₁₅S₁₆ and MnZn₁₅S₁₆. These half-metallic ferromagnets have wide spin gaps. Therefore, high Curie temperatures are possible. The electronic structures of the V, Cr, and Mn ions are e_g²↑t_2g¹↑, e_g²↑t_2g²↑, and e_g²↑t_2g³↑, respectively.
- Half-metallicity,
- Magnetic property,
- Supercell magnetic moment,
- Curie temperature,
- Electronic structure
1. [1]
  (1) de Groot, R. A.; Mueller, F. M.; van Engen, P. G.; Buschow, K. H. J. Phys. Rev. Lett. 1983, 50, 2024.
2. [2]
  (2) van Leuken, H.; de Groot, R. A. Phys. Rev. Lett. 1995, 74, 171.
3. [3]
  (3) Xie,W. H.; Xu, Y. Q.; Liu, B. G.; Pettifor, D. G. Phys. Rev. Lett. 2003, 91, 037204.
4. [4]
  (4) Xie,W. H.; Liu, B. G. J. Appl. Phys. 2004, 96, 3559.
5. [5]
  (5) Oeiras, R. Y.; Araújo-Moreira, F. M.; Da Silva, E. Z. Phys. Rev. B 2009, 80, 073405.
6. [6]
  (6) Kunihiro, H.; Masahiko, I.; Touru, Y.; Hiroaki, U.; Jun-Ichi, Y.; Hirotada, G.; Takehiko, Y.; Hirohiko, S.; Yutaka, U. Phys. Rev. Lett. 2009, 103, 146403.
7. [7]
  (7) Baibich, M. N.; Broto, J. M.; Fert, A.; van Nguyen, D. F.; Petroff, F.; Etienne, P.; Creuzet, G.; Friederich, A.; Chazelas, J. Phys. Rev. Lett. 1988, 61, 2472.
8. [8]
  (8) Mathieu, R.; Akahoshi, D.; Asamitsu, A.; Tomioka, Y.; Tokura, Y. Phys. Rev. Lett. 2004, 93, 227202.
9. [9]
  (9) Aziz, A.;Wessely, O. P.; Ali, M.; Edwards, D. M.; Marrows, C. H.; Hickey, B. J.; Blamire, M. G. Phys. Rev. Lett. 2009, 103, 237203.
10. [10]
  (10) Miao, G. X.; Müller, M. T.; Jagadeesh, S. M. Phys. Rev. Lett. 2009, 102, 076601.
11. [11]
  (11) Shi, L. J.; Liu, B. G. Phys. Rev. B 2007, 76, 115201.
12. [12]
  (12) Cibert, J.; Bobo, J. F.; Luder, S. U. Comp. Rend . Phys. 2005, 6, 977.
13. [13]
  (13) Liu, J.; Chen, L.; Dong, H. N.; Zheng, R. L. Appl. Phys. Lett. 2009, 95, 132502.
14. [14]
  (14) Asano, Y.; Tanaka, Y.; lubov, A. A. Phys. Rev. Lett. 2007, 98, 07002.
15. [15]
  (15) Wan, X. G.; Kohno, M.; Hu, X. Phys. Rev. Lett. 2005, 95, 146602.
16. [16]
  (16) Wang, Y. H. A.; Gupta, A.; Chshiev, M.; Butler,W. H. Appl. Phys. Lett. 2008, 92, 062507
17. [17]
  (17) Liu, J.; Chen, X. M.; Liu, Y.; Dong, H. N. Solid State Ionics 2008, 179, 881.
18. [18]
  (18) Maslyuk, V. V.; Bagrets, A. Phys. Rev. Lett. 2006, 97, 09720.
19. [19]
  (19) Kisi, E. H.; Elcombe, M. M. Acta Cryst . C 1989, 45, 1867.
20. [20]
  (20) Xie,W. H.; Liu, B. G.; Pettifor, D. G. Phys. Rev. B 2003, 68, 134407.
21. [21]
  (21) Zhang, M.; Brück, E.; de Boer, F. R.;Wu, G. H. J. Appl. Phys. 2005, 97, 10C306.
22. [22]
  (22) Kullerud, G. Norsk Geologisk Tidsskrift. 1953, 32, 61.
23. [23]
  (23) Yang, K. S.;Wu, R. Q.; Shen, L.; Feng, Y. P.; Dai, Y.; Huang, B. B. Phys. Rev. B 2010, 81, 125211.
24. [24]
  (24) Martin, F.; Arno, S.; Matthias, S. New J. Phys. 2007, 9, 5.
25. [25]
  (25) Srivastava, V.; Raja palan, M.; Sanyal, S. P. Eur. Phys. J. B 2008, 61, 131.
1. [1]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
2. [2]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
3. [3]
  Tianyun Chen , Ruilin Xiao , Xinsheng Gu , Yunyi Shao , Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017
4. [4]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
5. [5]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
6. [6]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
7. [7]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
8. [8]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
9. [9]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094
10. [10]
  Xuan Zhou , Yi Fan , Zhuoqi Jiang , Zhipeng Li , Guowen Yuan , Laiying Zhang , Xu Hou . Liquid Gating Mechanism and Basic Properties Characterization: a New Experimental Design for Interface and Surface Properties in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 113-120. doi: 10.12461/PKU.DXHX202407111
11. [11]
  Yuping Wei , Yiting Wang , Jialiang Jiang , Jinxuan Deng , Hong Zhang , Xiaofei Ma , Junjie Li . Interdisciplinary Teaching Practice——Flexible Wearable Electronic Skin for Low-Temperature Environments. University Chemistry, 2024, 39(10): 261-270. doi: 10.12461/PKU.DXHX202404007
12. [12]
  Wei Li , Ze Chang , Meihui Yu , Ying Zhang . Curriculum Ideological and Political Design of Piezoelectricity Measurement Experiments of Coordination Compounds. University Chemistry, 2024, 39(2): 77-82. doi: 10.3866/PKU.DXHX202308004
13. [13]
  Feiya Cao , Qixin Wang , Pu Li , Zhirong Xing , Ziyu Song , Heng Zhang , Zhibin Zhou , Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094
14. [14]
  Qingyang Cui , Feng Yu , Zirun Wang , Bangkun Jin , Wanqun Hu , Wan Li . From Jelly to Soft Matter: Preparation and Properties-Exploring of Different Kinds of Hydrogels. University Chemistry, 2024, 39(9): 338-348. doi: 10.3866/PKU.DXHX202309046
15. [15]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
16. [16]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
17. [17]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
18. [18]
  Xiyuan Su , Zhenlin Hu , Ye Fan , Xianyuan Liu , Xianyong Lu . Change as You Want: Multi-Responsive Superhydrophobic Intelligent Actuation Material. University Chemistry, 2024, 39(5): 228-237. doi: 10.3866/PKU.DXHX202311059
19. [19]
  Donghui PAN , Yuping XU , Xinyu WANG , Lizhen WANG , Junjie YAN , Dongjian SHI , Min YANG , Mingqing CHEN . Preparation and in vivo tracing of ⁶⁸Ga-labeled PM_2.5 mimetic particles for positron emission tomography imaging. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 669-676. doi: 10.11862/CJIC.20230468
20. [20]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006

Get Citation

PDF

XML

Metrics

PDF Downloads(1024)
Abstract views(2483)
HTML views(4)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142