Chmeruk, A.; Jones, D.; Dwadasi, R.; Ebad-Allah, J.; Beiuseanu, F.; Schilberth, F.; Kassem, M. A.; Schade, U.; Veber, A.; Puskar, L.; Tabata, Y.; Waki, T.; Nakamura, H.; Kuntscher, C. A.; Östlin, A.; Chioncel, L.: Suppression of magnetism in Co3Sn2S2 under external pressure. Physical Review B 114 (2026), p. 024423/1-11
10.1103/v623-m3y4
Abstract:
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the evolution of the ferromagnetic state in Co3Sn2S2 upon applying external pressures up to 10.8 GPa using a combined experimental and theoretical study. The standard ab initio density functional theory computation, including ionic relaxations grossly overestimates the unit cell magnetization as a function of pressure. In our theoretical analysis we identify two possible mechanisms to remedy this shortcoming. Matching the experimental observations is achieved by a symmetry-preserving adjustment of the sulfur atom positions within the unit cell. Alternatively, we explore various combinations of the exchange and correlation parts of the effective potential that reproduce the experimental magnetization, the structural parameters and the measured optical conductivity spectra. Thus, the pressure-dependent behavior of the magnetization demands a careful theoretical treatment and analysis of both theoretical and experimental data