Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure

0555108 - ÚFCH JH 2023 RIV US eng J - Journal Article
Ghosh, A. - Singh, D. - Aramaki, T. - Mu, Q. - Borisov, V. - Kvashnin, Y. - Haider, Golam - Jonak, M. - Chareev, D. A. - Medvedev, S. - Klingeler, R. - Mito, M. - Abdul-Hafidh, E. - Vejpravová, J. - Kalbáč, Martin - Ahuja, R. - Eriksson, O. - Abdel-Hafiez, M.
Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure.
Physical Review B. Roč. 105, č. 8 (2022), č. článku L081104. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GX20-08633X
Institutional support: RVO:61388955
Keywords : total-energy calculations * intrinsic ferromagnetism * spectroscopy * metals
OECD category: Physical chemistry
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.L081104

Through advanced experimental techniques on CrI3 single crystals, we derive a pressure-temperature phase diagram. We find that T-c increases to similar to 66 K with pressure up to similar to 3 GPa followed by a decrease to similar to 10 K at 21.2 GPa. The experimental results are reproduced by theoretical calculations based on density functional theory where electron-electron interactions are treated by a static on-site Hubbard U on Cr 3d orbitals. The origin of the pressure-induced reduction of the ordering temperature is associated with a decrease in the calculated bond angle, from 95 degrees at ambient pressure to similar to 85 degrees at 25 GPa. Above 22 GPa, experiment and theory jointly point to the idea that the ferromagnetically ordered state is destroyed, giving rise first to a complex, unknown magnetic configuration, and at sufficiently high pressures a pure antiferromagnetic configuration. This sequence of transitions in the magnetism is accompanied by a well-detected pressure-induced semiconductor-to-metal phase transition that is revealed by both high-pressure resistivity measurements and ab initio theory.
Permanent Link: http://hdl.handle.net/11104/0329945