Search of low-dimensional magnetics on the basis of structural data: spin-1/2 antiferromagnetic zigzag chain compounds In₂VO₅, β-Sr(VOAsO₄)₂, (NH₄,K)₂VOF₄and α-ZnV₃O₈

Abstract

A new technique for searching low-dimensional compounds on the basis of structural data is presented. The sign and strength of all magnetic couplings at distances up to 12 Å in five predicted new antiferromagnetic zigzag spin-1/2 chain compounds In(2)VO(5), β-Sr(VOAsO(4))(2), (NH(4))(2)VOF(4), K(2)VOF(4) and α-ZnV(3)O(8) were calculated. It was stated that in the compound In(2)VO(5) zigzag spin chains are frustrated, since the ratio (α = J(2)/J(1)) of competing antiferromagnetic (AF) nearest- (J(1)) and AF next-to-nearest-neighbour (J(2)) couplings is equal to 1.68 that exceeds the Majumdar-Ghosh point by 1/2. In other compounds the zigzag spin chains are AF magnetically ordered single chains as [Formula: see text]. The interchain couplings were analysed in detail.

Electronic structure of the zigzag spin-chain compoundIn2VO5

“…In conclusion, electronic structure calculations using density functional theory indicate that the experimental room-temperature crystal structure of the zigzag spinchain compound In 2 VO 5 is incompatible with both antiferromagnetic intrachain and interchain coupling. Ferromagnetism is stabilized instead, which contradicts the crystal chemical estimates by Volkova [5]. This discrepancy probably traces back to hybridization between the V 3d and O 2p states, as reflected by remarkable oxygen magnetic moments.…”

“…Senegas et al [4] by means of single crystal x-ray analysis at room temperature. Figure 1 Sign and strength of the magnetic coupling constants in In 2 VO 5 very recently have been analyzed by Volkova [5] based on a phenomenological theoretical method for quantitatively estimating the magnetic coupling in lowdimensional crystalline compounds. The only input into the calculation is the crystal structure [6].…”

Magnetic and thermal properties of theS=12zig-zag spin-chain compoundIn2Singh1, McCallum2, Johnston3 2007Phys. Rev. B

“…9 The compound In 2 VO 5 was first prepared both in polycrystalline and single crystalline form by Senegas and the single crystal structure was reported.…”

“…9 Recent band structure calculations showed, however, that the room temperature crystal structure was incompatible with antiferromagnetic interactions and claimed that both J 1 and J 2 should be ferromagnetic instead.…”

Magnetic and thermal properties of the S = 1/2 zig-zag spin-chain compound In2VO5

“…8 Recently based on crystal chemical analysis, the orthorhombic (P nma) compound In 2 VO 5 has been proposed to be a S = 1/2 zig-zag spin chain compound with competing nearest (J 1 ) and next nearest neighbor (J 2 ) antiferromagnetic exchange couplings between V 4+ moments. 9 The compound In 2 VO 5 was first prepared both in polycrystalline and single crystalline form by Senegas and the single crystal structure was reported. 10 The crystal structure is shown in Fig.…”