Intrinsic Room-Temperature Ferromagnetism in New Halide Perovskite AgCrX 3 (X: F, Cl, Br, I) Using Ab Initio and Monte Carlo Simulations.

Autor: Ahmad M; School of Integrated Circuit Science and Engineering, University of Electronic Sciences and Technology of China, Chengdu 610054, People's Republic of China.; Department of Physics, Comsats University Islamabad, Lahore Campus, Lahore 54000, Pakistan., Rasool A; Department of Physics, University of Sargodha, Sargodha 40100, Panjab., Abdul M; School of Integrated Circuit Science and Engineering, University of Electronic Sciences and Technology of China, Chengdu 610054, People's Republic of China., Rahman AU; Department of Physics, Riphah International University, Lahore 54000, Pakistan., Ullah Khan M; Department of Physics, Comsats University Islamabad, Lahore Campus, Lahore 54000, Pakistan., Murshed MN; Physics Department Faculty of Science and Arts, King Khalid University, Muhayl Asser, Abha 61421, Saudi Arabia., El Sayed ME; Physics Department Faculty of Science and Arts, King Khalid University, Muhayl Asser, Abha 61421, Saudi Arabia., Ahmad MA; Department of Physics, COMSATS University Islamabad, Lahore 54000, Pakistan., Jingfu B; School of Integrated Circuit Science and Engineering, University of Electronic Sciences and Technology of China, Chengdu 610054, People's Republic of China.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2024 Apr 09; Vol. 9 (16), pp. 18148-18159. Date of Electronic Publication: 2024 Apr 09 (Print Publication: 2024).
DOI: 10.1021/acsomega.3c10174
Abstrakt: Herein, we present a detailed comparative study of the structural, elastic, electronic, and magnetic properties of a series of new halide perovskite AgCrX 3 (X: F, Cl, Br, I) crystal structures using density functional theory, mean-field theory (MFT), and quantum Monte Carlo (MC) simulations. As demonstrated by the negative formation energy and Born-Huang stability criteria, the suggested perovskite compounds show potential stability in the cubic crystal structure. The materials are ductile because the Pugh's ratio is greater than 1.75, and the Cauchy pressure (C 12 -C 44 ) is positive. The ground state magnetic moments of the compound were calculated as 3.70, 3.91, 3.92, and 3.91 μ B for AgCrF 3 , AgCrCl 3 , AgCrBr 3 , and AgCrI 3 , respectively. The GGA + SOC computed spin-polarized electronic structures reveal ferromagnetism and confirm the metallic character in all of these compounds under consideration. These characteristics are robust under a ±3% strained lattice constant. Using relativistic pseudopotentials, the total energy is calculated, which yields that the single ion anisotropy is 0.004 meV and the z -axis is the hard-axis in the series of AgCrX 3 (X: F, Cl, Br, and I) compounds. Further, to explore room-temperature intrinsic ferromagnetism, we considered ferromagnetic and antiferromagnetic interactions of the magnetic ions in the compounds by considering a supercell with 2 × 2 × 2 dimensions. The transition temperature is estimated by two models, namely, MFT and MC simulations. The calculated Curie temperatures using MC simulations are 518.35, 624.30, 517.94, and 497.28 K, with ±5% error for AgCrF 3 , AgCrCl 3 , AgCrBr 3 , and AgCrI 3 compounds, respectively. Our results suggest that halide perovskite AgCrX 3 compounds are promising materials for spintronic nanodevices at room temperature and provide new recommendations. For the first time, we report results for novel halide perovskite compounds based on Ag and Cr atoms.
Competing Interests: The authors declare no competing financial interest.
(© 2024 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
Externí odkaz: