Crystal structure and magnetic properties of honeycomb-like lattice antiferromagnet p-BIP-V2

Hironori Yamaguchi, Shintaro Nagata, Masami Tada, Kenji Iwase, Toshio Ono, Sadafumi Nishihara, Yuko Hosokoshi, Tokuro Shimokawa, Hiroki Nakano, Hiroyuki Nojiri, Akira Matsuo, Koichi Kindo, Takashi Kawakami

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9 Citations (Scopus)


We successfully synthesized verdazyl biradical crystals of p-BIP-V 2 [4,4-bis(1,5-diphenylverdazyl-3-yl)biphenyl]. Two types of intermolecular interactions are deduced from the spin-density distribution and molecular packing in the crystal, and these interactions are considered to result in the formation of a honeycomb lattice. The ab initio molecular orbital calculation also indicated such an exchange network of intermolecular interactions. The intramolecular interaction acts as a diagonal bridge across the honeycomb lattice to form a square lattice. We evaluated the intramolecular antiferromagnetic (AF) interaction J1 to be about 8.8 K from an analysis of the magnetic susceptibility of isolated p-BIP-V 2 molecules in terms of an isolated S = 1/2 AF dimer. We analyzed the magnetic susceptibility of the crystals using the quantum Monte Carlo method. Consequently, two types of intermolecular AF interactions, J2 and J3, were found to be almost comparable and about 4.5 times larger than the intramolecular interaction J1. Thus, we confirmed that p-BIP-V2 has a slightly distorted S=1/2 honeycomb-like lattice.

Original languageEnglish
Article number125120
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
Publication statusPublished - 2013 Mar 14


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