№ files_lp_4_process_3_132731
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Supporting information for a research article presenting theoretical calculations and analyses of transition-metal-decorated CrX3 monolayers, their structural, thermodynamic, and electronic properties, including the identification of multiferroic behavior.
Year: 2026
Region / City: Beijing, China
Topic: Condensed Matter Physics, Materials Science
Document Type: Supporting Information for Research Article
Institution: Beijing Institute of Technology, Chinese Academy of Sciences
Authors: Meng Liu, Shuyi He, Hongyan Ji, Jingda Guo, Zhaotan Jiang, Jia-Tao Sun, Hong-Jun Gao
Target Audience: Researchers in condensed matter physics and materials science
Materials Studied: CrX3 monolayers (X = Cl, Br, I) decorated with 28 transition metals
Key Findings: Identification of 12 single-layer multiferroic materials with out-of-plane ferroelectric polarization
Structural Analysis: Tetrahedral and octahedral crystal field geometries, phonon spectrum calculations
Thermodynamic Stability: Formation energies calculated, negative Ef indicating likely synthesis
Electronic Properties: Projected density of states (PDOS) and out-of-plane electric polarization
Tables Included: Composition of M(CrX3)2 monolayers, crystal field energy splitting, lattice constants, formation energies, electric polarization
Figures Included: Atomic structures, phonon spectra, periodic table decoration diagram, ferroelectric switching curves
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