TY - JOUR A1 - Xu, Han-Xiang A1 - Shimizu, Makoto A1 - Guterding, Daniel A1 - Otsuki, Junya A1 - Jeschke, Harald O. T1 - Pressure evolution of electronic structure and magnetism in the layered van der Waals ferromagnet CrGeTe3 T2 - Physical Review B N2 - Layered van der Waals ferromagnets, which preserve their magnetic properties down to exfoliated monolayers, are fueling an abundance of fundamental research and nanoscale device demonstration. CrGeTe3 is a prime example of this class of materials. Its temperature-pressure phase diagram features an insulator-to-metal transition and a significant increase in ferromagnetic Curie-Weiss temperatures upon entering the metallic state. We use density functional theory to understand the magnetic exchange interactions in CrGeTe3 at ambient and elevated pressures. We calculate Heisenberg exchange couplings, which provide the correct ferromagnetic ground state and explain the experimentally observed pressure dependence of magnetism in CrGeTe3. Furthermore, we combine density functional theory with dynamical mean-field theory to investigate the effects of electronic correlations and the nature of the high-pressure metallic state in CrGeTe3. Y1 - 2024 UR - https://opus4.kobv.de/opus4-fhbrb/frontdoor/index/index/docId/3046 IS - Vol. 108 PB - American Physical Society ER -