Journal of Radio Electronics. eISSN 1684-1719. 2025. №11

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DOI: https://doi.org/10.30898/1684-1719.2025.11.28

 

 

 

ELECTRONIC AND MAGNETIC PROPERTIES

OF TWO-COMPONENT Cr(Cl_xF_1-x)₃ SOLID SOLUTIONS

 

I.S. Lebedev ¹, A.V. Kudryavtsev ¹, A.I. Kartsev ^1,2, E.T. Mirzoeva ¹

 

¹ MIREA – Russian Technological University

119454, Russia, Moscow, 78 Vernadsky Avenue

² Computing Center of the Far Eastern Branch RAS

65, Kim Yu Cheng St., Khabarovsk, 680063, Russia

 

The paper was received October 3, 2025.

 

Abstract. In this paper, the effect of doping on the electronic and magnetic properties of a monolayer compound Cr(Cl_xF_1-x)₃ is studied based on a first-principles calculation. The densities of electronic states, the values of the band gap, the constants of the crystal lattice and the difference in total energies for ferromagnetic and antiferromagnetic configurations at different mutual concentrations of chlorine and fluorine atoms were calculated in the course of the work. The calculations were performed using the method of density functional theory with the Hubbard correction, which takes into account the strong localization of chromium d-electrons, and the composition variation was implemented using the virtual crystal method. It is found that the studied materials retain a semiconductor character for the entire range of the longitudinal coefficient x, while the band gap varies from 2.30 to 2.94 eV, and the lattice constant varies from 5.74 to 6.04 Å. It has been established that for all the studied ratios of elements in the composition of a solid solution, the ferromagnetic state is the most energetically advantageous. The energy difference between the antiferromagnetic and ferromagnetic configurations does not change monotonously, which is due to the varying degree of contribution of exchange interactions when the composition changes. The results obtained indicate the possibility of controlling the electronic and magnetic properties by changing the composition of the solid solution, which makes this class of materials promising for use in spintronics and magneto-optical devices.

Key words: two-dimensional magnetism, solid solutions, density functional theory, electronic density of states, ferromagnetism, antiferromagnetism.

Financing: This work was supported by the Russian Science Foundation (grant No. 25-23-20239).

Corresponding author: Kudryavtsev Andrey Vladimirovich, kudryavcev_a@mirea.ru  

 

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For citation:

Lebedev I.S., Kudryavtsev A.V., Kartsev A.I., Mirzoeva E.T. Electronic and magnetic properties of two-component Cr(Cl_xF_1-x)₃ solid solutions // Journal of Radio Electronics. – 2025. – №. 11. https://doi.org/10.30898/1684-1719.2025.11.28 (In Russian)