Antiferromagnetism of Ni2NbBO6 with S=1 dimer quasi-one-dimensional armchair chains

G. Narsinga Rao, Viveka Nand Singh, R. Sankar, I. Panneer Muthuselvam, Guang Yu Guo, F. C. Chou

Research output: Contribution to journalArticlepeer-review


Long range antiferromagnetic (AFM) ordering of Ni spins in Ni2NbBO6 has been studied with single crystal from spin susceptibility measurement and compared with the ab initio calculation results consistently. Below TN∼23.5 K, the S=1 spins align along the a direction for edge-shared NiO6 octahedra which form crystallographic armchair chains along the b direction. The isothermal magnetization M(H) below TN shows spin-flop transition for magnetic field above ∼36 kOe along the a axis, which indicates the spin anisotropy is along the a direction. The electronic and magnetic structures of Ni2NbBO6 have also been explored theoretically using density functional theory with generalized gradient approximation plus on-site Coulomb interaction (U). These calculations support the experimentally observed antiferromagnetism of Ni2NbBO6. In particular, the long range AFM ordering below TN can be dissected into armchair chains which consists of S=1 dimers of J2∼2.43 meV with ferromagnetic (FM) intrachain and interchain couplings of size ?12|J2|.

Original languageEnglish
Article number014423
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number1
StatePublished - 20 Jan 2015
Externally publishedYes


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