中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2551-2556.doi: 10.1088/1674-1056/18/6/072

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First-principles investigation of the electronic structure and magnetism of eskolaite

唐为华1, 沈静琴2, 施思齐3, 欧阳楚英4, 雷敏生4   

  1. (1)Department of Physics, Centre for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China; (2)Department of Physics, Centre for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China; (3)Department of Physics, Centre for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China;State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Cera; (4)Department of Physics, Jiangxi Normal University, Nanchang 330022, China
  • 收稿日期:2008-10-29 修回日期:2009-03-12 出版日期:2009-06-20 发布日期:2009-06-20
  • 基金资助:

    Project supported by the Qianjiang Talent Project of Zhejiang Province, China (Grant No 2007R10028), the National Natural Science Foundation of China (Grant No 50802089), the Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure, China (Grant No SKL200805SIC), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No [2008] 890), and Natural Science Foundation of Zhejiang Province, China (Grant No Y407188).

First-principles investigation of the electronic structure and magnetism of eskolaite

Shen Jing-Qin(沈静琴)a)c), Shi Si-Qi(施思齐)a)b)†, Ouyang Chu-Ying(欧阳楚英)c), Lei Min-Sheng(雷敏生)c)‡, and Tang Wei-Hua(唐为华)a)   

  1. a Department of Physics, Centre for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China; b State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China; c Department of Physics, Jiangxi Normal University, Nanchang 330022, China
  • Received:2008-10-29 Revised:2009-03-12 Online:2009-06-20 Published:2009-06-20
  • Supported by:

    Project supported by the Qianjiang Talent Project of Zhejiang Province, China (Grant No 2007R10028), the National Natural Science Foundation of China (Grant No 50802089), the Opening Project of State Key Laboratory of High Performance Ceramics and Superfine Microstructure, China (Grant No SKL200805SIC), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No [2008] 890), and Natural Science Foundation of Zhejiang Province, China (Grant No Y407188).

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摘要：

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used. The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Néel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with the calculations of lattice parameters, density of states, band gap, local magnetic moment, and the Néel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott--Hubbard type.

关键词: transition-metal oxide, electronic structure, magnetism, first-principles calculations

Abstract:

Due to the fault of the author(s), the article entitled “First-principles investigation of the electronic structure and magnetism of eskolaite”, published in Chinese Physics B, 2009, Vol.18, Issue 6, pp 2551-2556, has been clarified to be copied from the article published in Physical Review B, 2009, Vol.79, Issue 10, article No.104404. So the above article in Chinese Physics B has been withdrawn from the publication. [16 December 2009]

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used. The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Néel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with the calculations of lattice parameters, density of states, band gap, local magnetic moment, and the Néel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott--Hubbard type.

Key words: transition-metal oxide, electronic structure, magnetism, first-principles calculations

中图分类号:  (Other inorganic compounds)

  • 71.20.Ps
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.70.Gm (Exchange interactions) 75.30.Cr (Saturation moments and magnetic susceptibilities) 75.30.Kz (Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.)) 75.50.Ee (Antiferromagnetics)