Orbitally driven spin-singlet state in LiVS2

被引：42

作者：

Guo, Ying ^{[1
]}

Zhang, Guoren ^{[1
]}

Zhang, Xiaoli ^{[1
]}

Jia, Ting ^{[1
]}

Zeng, Zhi ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

来源：

JOURNAL OF APPLIED PHYSICS | 2011年 / 109卷 / 07期

基金：

美国国家科学基金会;

关键词：

MAGNETIC-STRUCTURE; PHASE-TRANSITION;

D O I：

10.1063/1.3562452

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Based on first-principles electronic structure calculations with a full-potential linearized augmented plane wave method and the exact diagonalization of a three-site cluster within a degenerate Hubbard model, we study the orbital and spin properties of the transition metal compound LiVS2 with a two-dimensional triangular lattice. It is found that in a triangle of three V3+ ions, the orbital ordering with three t(2g) orbitals alternately occupied by two electrons on each V3+ ion has developed, which corresponds to the valence-bond solid state of trimerization. The spin-singlet state of the trimer originates from such an orbital ordering and the stronger antiferromagnetic exchange interaction J(A), compared with Hund's rule exchange interaction J(H). By conducting comparative studies of LiVO2, LiVS2, and LiVSe2, we find that the significantly large V-V bond length and d-p hybridization negatively impact the formation of orbital ordering. (C) 2011 American Institute of Physics. [doi:10.1063/1.3562452]

引用

页数：3

共 17 条

[1] Orbitally relieved magnetic frustration in NaVO2 [J].

Jia, Ting ;

Zhang, Guoren ;

Zeng, Zhi ;

Lin, H. Q. .

PHYSICAL REVIEW B, 2009, 80 (04)

[2] Anomalous Metallic State in the Vicinity of Metal to Valence-Bond Solid Insulator Transition in LiVS2 [J].

Katayama, N. ;

Uchida, M. ;

Hashizume, D. ;

Niitaka, S. ;

Matsuno, J. ;

Matsumura, D. ;

Nishihata, Y. ;

Mizuki, J. ;

Takeshita, N. ;

Gauzzi, A. ;

Nohara, M. ;

Takagi, H. .

PHYSICAL REVIEW LETTERS, 2009, 103 (14)

[3] Structural and magnetic studies on vanadium spinel MgV2O4 [J].

Mamiya, H ;

Onoda, M ;

Furubayashi, T ;

Tang, J ;

Nakatani, I .

JOURNAL OF APPLIED PHYSICS, 1997, 81 (08) :5289-5291

[4] Successive Orbital Ordering Transitions in NaVO2 [J].

McQueen, T. M. ;

Stephens, P. W. ;

Huang, Q. ;

Klimczuk, T. ;

Ronning, F. ;

Cava, R. J. .

PHYSICAL REVIEW LETTERS, 2008, 101 (16)

[5] Ferrodistorsive orbital ordering in the layered nickelate NaNiO2:: A density-functional study -: art. no. 10A314 [J].

Meskine, H ;

Satpathy, S .

JOURNAL OF APPLIED PHYSICS, 2005, 97 (10)

[6]

MOORE CE, 1949, 467 NBS

[7] Orbital ordering in frustrated Jahn-Teller systems with 90° exchange -: art. no. 227203 [J].

Mostovoy, MV ;

Khomskii, DI .

PHYSICAL REVIEW LETTERS, 2002, 89 (22) :227203-227203

[8] CONVENIENT PREPARATION AND PHYSICAL-PROPERTIES OF LITHIUM INTERCALATION COMPOUNDS OF GROUP-4B AND GROUP-5B LAYERED TRANSITION-METAL DICHALCOGENIDES [J].

MURPHY, DW ;

DISALVO, FJ ;

HULL, GW ;

WASZCZAK, JV .

INORGANIC CHEMISTRY, 1976, 15 (01) :17-21

[9] A distortion of pseudotetramers coupled with the Jahn-Teller effect in the geometrically frustrated spinel system CdV2O4 [J].

Onoda, M ;

Hasegawa, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (03) :L95-L102

[10] Orbital ordering in a two-dimensional triangular lattice [J].

Pen, HF ;

vandenBrink, J ;

Khomskii, DI ;

Sawatzky, GA .

PHYSICAL REVIEW LETTERS, 1997, 78 (07) :1323-1326

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