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

Article

关键词: INITIO MOLECULAR-DYNAMICS;    AUGMENTED-WAVE METHOD;    SPIN CHAIN;    TRANSITION;    METALS;    OXIDE;   

DOI  :  10.1103/PhysRevB.91.014423

来源: SCIE

【 摘 要 】

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 T-N similar to 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 T-N shows spin-flop transition for magnetic field above similar to 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 T-N can be dissected into armchair chains which consists of S = 1 dimers of J(2) similar to 2.43 meV with ferromagnetic (FM) intrachain and interchain couplings of size less than or similar to 1/2 vertical bar J(2)vertical bar.

【 授权许可】

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