First-principles studies of the electronic structure and magnetism in fayalites:: M2SiO4 (M = Fe and Co)

被引：7
作者：
Jiang, XF
Guo, GY
机构：
[1] Natl Taiwan Univ, Dept Phys, Taipei 106, Taiwan
[2] Changshu Inst Technol, Dept Phys, Changshu 215500, Peoples R China
[3] Natl Synchroton Radiat Res Ctr, Hsinchu 300, Taiwan
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2004年 / 282卷
关键词：
fayalite; electronic structure; magnetism; density functional theory;
D O I：
10.1016/j.jmmm.2004.04.067
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure and magnetism in fayalites M2SiO4 (M = Fe and Co) have been studied by density functional theory within the generalized gradient approximation with the on-site Coulomb energy taken into account (GGA + U). Stable insulating antiferromagnetic solutions are obtained. It is found that the gap opening in these fayalites results mainly from strong on-site Coulomb interactions of the magnetic atoms. In the band structures, the conduction bands originate mainly from the M(3d) orbitals of M2SiO4. The top of valence bands consists of the Fe (3d) orbitals in Fe2SiO4, and of the Co(3d)-O(2p) hybridization in Co2SiO4. All calculated orbital magnetic moments are very small. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：287 / 290
页数：4
相关论文
共 16 条
[1]   The melting curve of iron at the pressures of the Earth's core from ab initio calculations [J].
Alfè, D ;
Gillan, MJ ;
Price, GD .
NATURE, 1999, 401 (6752) :462-464
[2]   Constraints on the composition of the Earth's core from ab initio calculations [J].
Alfè, D ;
Gillan, MJ ;
Price, GD .
NATURE, 2000, 405 (6783) :172-175
[3]   First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].
Anisimov, VI ;
Aryasetiawan, F ;
Lichtenstein, AI .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) :767-808
[4]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[5]   Structural, electronic, and magnetic properties of Fe2SiO4 fayalite:: Comparison of LDA and GGA results -: art. no. 094106 [J].
Cococcioni, M ;
Dal Corso, A ;
de Gironcoli, S .
PHYSICAL REVIEW B, 2003, 67 (09) :941061-941067
[6]  
FUESS H, 1988, STRUCTURAL MAGNETIC
[7]   Electronic structure, magnetism, and optical properties of Fe2SiO4 fayalite at ambient and high pressures:: A GGA+U study -: art. no. 155108 [J].
Jiang, XF ;
Guo, GY .
PHYSICAL REVIEW B, 2004, 69 (15) :155108-1
[8]   First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions [J].
Karki, BB ;
Wentzcovitch, RM ;
de Gironcoli, S ;
Baroni, S .
SCIENCE, 1999, 286 (5445) :1705-1707
[9]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[10]   ELECTRICAL CONDUCTIVITY AND RED SHIFT OF ABSORPTION IN OLIVINE AND SPINEL AT HIGH-PRESSURE [J].
MAO, HK ;
BELL, PM .
SCIENCE, 1972, 176 (4033) :403-&
12