Thermodynamic Properties and DFT Study on Highly Frustrated Cr3BO6: Coexistence of Spin-Singlets with Long-Range Magnetic Order

Ekaterina S Kozlyakova; Vladimir V Korolev; Peter S Berdonosov; Sergey I Latushka; Nadezhda A Lyubochko; Alexander N Vasiliev

doi:10.3390/ma16247662

Thermodynamic Properties and DFT Study on Highly Frustrated Cr₃BO₆: Coexistence of Spin-Singlets with Long-Range Magnetic Order

Materials (Basel). 2023 Dec 15;16(24):7662. doi: 10.3390/ma16247662.

Authors

Ekaterina S Kozlyakova^{1

2}, Vladimir V Korolev^{1

2}, Peter S Berdonosov^{1

2}, Sergey I Latushka³, Nadezhda A Lyubochko³, Alexander N Vasiliev^{1

2}

Affiliations

¹ Functional Quantum Materials Laboratory, National University of Science and Technology MISIS, 119049 Moscow, Russia.
² Lomonosov Moscow State University, 119991 Moscow, Russia.
³ SSPA "Scientific-Practical Materials Research Centre of NAS of Belarus", 220072 Minsk, Belarus.

Abstract

The triangle-based magnetic subsystem of borates with the mineral norbergite structure M₃BO₆ (M = Fe, Cr, V) makes these compounds unique to investigate rare quantum ground states influenced by strong magnetic frustration. In this work, we investigated the thermal and magnetic properties of Cr₃BO₆ to find that despite very large negative Weiss temperature Θ = -160.7 K, it orders only at T_N = 4.5 K and experiences a spin-flop transition at µ₀H = 5 T. Density functional theory (DFT) calculations of exchange interaction parameters allow for suggesting the model of magnetic subsystem in chromium borate Cr₃BO₆. The results prove the decisive role of magnetic frustration on the formation of long-range order, providing therefore a basis for future study. Both experimental data and first-principles calculations point to the coexistence of chromium spin-singlets with long-range antiferromagnetic order.

Keywords: borates; density functional theory; magnetic properties.

Grants and funding

This research received no external funding.