Spin-induced metal–insulator transition and magnetic hysteresis in metal-based polyphthalocyanines

Deepali Jagga*, Vitaly I. Korepanov, Daria M. Sedlovets, Artur Useinov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


Two-dimensional polyphthalocyanines (PPCs) are low-dimensional materials, having potential applications in next-generation electronic devices. In this work, we investigate atomic sheets of PPCs with and without embedded transition metal (TM) atoms (TM = Fe, Co, Ni, Cu), utilizing first-principle calculations, which based on the spin-polarized density functional theory. These PPC's systems are analysed via simulated band structure, electronic density of states (DOS), and projected density of states (PDOS), using quantum atomic toolkit (QuantumATK) software. The results presented in this paper reveal that PPCs with embedded TM atoms can alter their resistivity and magnetization. Fe-PPC supercell with magnetic moments (spins) on Fe aligned in parallel ordering (PO) shows the conductive metallic state, while the one, having antiparallel ordering (APO), exhibits an insulating state. Magnetic field-induced hysteresis anomalies are found for Fe- and Ni-PPCs, performing the measurements with a super quantum interference device (SQUID) magnetometer. In addition, according to simulations and measurements, Cu-PPC is found to be the most conductive material among other types of TM-PPCs.

Original languageEnglish
JournalMaterials Today: Proceedings
StateAccepted/In press - 2023


  • Magnetism in 2D materials
  • Metal–insulator transition
  • Polyphthalocyanines


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