Magnetic Properties of Fe4BO7 and Mn4BO7 Tetraborates in Three Structure Types

https://doi.org/10.1134/S0021364022601786

The crystal structure and magnetic properties of Fe4BO7 and Mn4BO7 tetraborates have been studied within DFT-GGA. The tetraborates can be found in several possible structural modifications. Three of them, namely, Pbca���� (α-ZnB4O7), Cmcm���� (β-ZnB4O7 structure type), and P6522�6522 (γ-NiB4O7 structure type) have been considered here. The possible magnetic orderings in three structure types are described within group-theoretical analysis. The following DFT calculations allow finding the lowest energy magnetic structure for Fe4BO7 and Mn4BO7 in three structure types. The total energies of tetraborates in three structure types have been compared with and without taking into account the spin polarization. It has been found that Mn4BO7 and Fe4BO7 in the non-spin-polarized case have the α-ZnB4O7 and γ-NiB4O7 structure types as the lowest energy structure, respectively. However, when the magnetic structure is taken into account, the antiferromagnetic α-ZnB4O7 phase becomes the ground state for both tetraborates. The pressure dependence of the enthalpy of Fe4BO7 and Mn4BO7 tetraborates has been studied. It has been found that the applied pressure results in the appearance of the β-ZnB4O7 structure type as the lowest energy structure under pressure.