Abstract

Introduction. Layered thiophosphates MnPS₃ is the van-der-Waals crystal with interesting physical and chemical properties. In particular, its layered structure gives a clear pathway to obtain the 2D material by exfoliation method. Also, it worth to be noted that at 78 K the MnPS₃ crystal undergoes a transition towards a collinear antiferromagnetic phase in which a linear magnetoelectric coupling is allowed. Another interesting thing about the MnPS₃ crystal in which both magnetic and crystallographic lattices are two-dimensional. In the MnPS₃ layers separated not by nonmagnetic ones but by a van der Waals gap. Exhibiting high structural anisotropy, the mentioned material can be intercalated by alkali metal ions without any significant distortion of lattice parameters, making it promising candidate for the creation of low-cost cathodes for high-energy-density batteries.
Purpose. For correct descriptions of physical properties of MnPS₃ crystal initially good methodology for carried out quantum chemical calculation should be found.
Methods. Quantum chemical calculations in this work were performed by using density functional theory (DFT) and approach which includes the combination of DFT and dispersion correction (DFT-D).
Results. In the results of our work, the electronic properties of MnPS₃ crystal were investigated. With taking into account, combination of DFT and dispersion correction the geometry structure of considered material was fully optimized. In addition, the energy band spectra for the antiferromagnetic phase of MnPS₃ crystal was calculated.
Conclusion. The choice of the correction D for investigations of physical properties of the layered crystal was due to the fact, that the MnPS₃ crystal is characterized by a weak interlayer bonding. That is, the van der Waals bond in the MnPS₃ crystal is much higher than the covalent component. It should be noted that the conduct of computer simulation to study not only electronic but also optical and vibrational properties of the crystal MnPS₃ should be carried out taking into account the DFT-D approach

Keywords: Ab initio calculation, energy band spectra, structure geometry optimization

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