Analysis of the spin exchange interactions in the three phases of vanadium pyrophosphate, (VO)2P2O7, in terms of spin-orbital interaction energy

被引：38

作者：

Koo, HJ ^{[1
]}

Whangbo, MH ^{[1
]}

机构：

[1] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA

来源：

INORGANIC CHEMISTRY | 2000年 / 39卷 / 16期

关键词：

D O I：

10.1021/ic000046t

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

spin exchange interactions in the ambient-pressure orthorhombic (APO), high-pressure orthorhombic (HPO), and ambient-pressure monoclinic (APM) phases of the vanadium pyrophosphate, (VO)(2)P2O7, were analyzed by calculating the spin-orbital interaction energies Delta e - Delta e(0) of their spin dimers. The anisotropy of the spin exchange interactions in the HPO phase is well explained by the Delta e - Delta e(0) values. For the APO phase,the reported crystal structure does not provide accurate enough Delta e - Delta e(0) values to conclude unambiguously which of the V1-V2 and V3-V4 chains has a larger spin gap and which of the bridged and edge-sharing spin dimers has a stronger spin exchange interaction in the V1-V2 and V3-V4 chains. The APM phase is predicted to exhibit essentially two spin gaps, with a large spin gap for the V8-V5-V7-V6 chain and a very small one for the V4-V2-V3-V1 chain.

引用

页码：3599 / 3604

页数：6

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