An ab initio description of the family of Cr selenides: structure, magnetism and electronic structure from bulk to the single-layer limit

2024/12/19 by Jan Phillips, Adolfo O. Fumega, Phillips, Jan +5
Chemistry · Materials Science · #2D Materials and Applications #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other)

paper · pdf · doi:10.48550/arxiv.2412.14763

openalex publication_date 2024/12/19 · openalex created_date 2024/12/21 · openalex updated_date 2026/07/28

Abstract

Compounds based on Cr have been found to be among the first single-layer magnets. In addition, transition metal dichalcogenides are promising candidates to show long-range ferromagnetic order down to the two-dimensional limit. We use ab initio calculations to provide a description of the various Cr_xSe_x+1 stoichiometries that may occur by analyzing from the bulk materials to the monolayer limit. We study the different structural distortions, including charge density waves that each system can present by analyzing their phonon spectra and dynamic stability. We provide a description of their basic electronic structure and study their magnetic properties, including the magnetocrystalline anisotropy energy. The evolution of all these properties with the dimensionality of the systems is discussed. This intends to be a comprehensive view of the broad family of Cr selenides.

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