Multiferroic Properties of Rare-Earth-Doped VOCl2 Monolayers: A First-Principles Study

Aslla Quispe A.P.; Huamani Aslla L.C.; Barzola Moscoso B.; Rivera P.H.; Guerra J.D.S. · Crystals (2026) · DOI: 10.3390/cryst16030178

Resumen

The structural and electronic properties of the rare-earth-modified VOCl2 monolayer (V1−xXxOCl2, where X = Nd, Sm and Eu) are explored, by using the density functional theory calculations. In particular, the influence of the rare-earth (X) concentration on the physical properties is investigated for (Formula presented.), 0.083, and 0.062. The lattice parameters for all the optimized structures reveal an increase, while the crystal structure changes from rectangular (with Pmm2 space-group) to oblique for the (Formula presented.) concentration, preserving the original space-group for the other compositions. The structural analyses also revealed moderate changes in the VO2Cl4 distortions, after the inclusion of the rare-earth elements. On the other hand, the electronic properties have shown that the substitution of V by the Nd, Sm and Eu cations also preserves the semiconductor behavior of the studied system. The obtained results for the density of state reveal a non-zero total magnetization and show that the inclusion of the X cations promotes a transition from the antiferromagnetic to the ferrimagnetic state in the V1−xXxOCl2 compositions. Furthermore, the modern theory of polarization reveals the ferroelectric character for the pure and modified system. These results show that the controlled substitution at the V-site with rare-earth elements simultaneously modifies the structural, electronic, magnetic and multiferroic properties of the VOCl2 system, offering promising potential of the studied system for application in 2D-based materials and electronic devices with enhanced multifunctional properties.

Instituciones: Universidad Nacional Mayor de San Marcos; Universidad Nacional de San Antonio Abad del Cusco; Universidad Nacional Intercultural de Quillabamba