Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3

Spin-crossover combined with metal-insulator transition and superconductivity has been found in 2D transition-metal phosphorous trichalcogenides when tuning them by high pressure. Simulation of such intriguing spin-crossover behaviors is crucial to understanding the mechanism. The Hubbard U correcti...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2021-04, Vol.23 (16), p.9679-9685
Hauptverfasser:	Zhang, Hanxing, Niu, Caoping, Zhang, Jie, Zou, Liangjian, Zeng, Zhi, Wang, Xianlong
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiferromagnetism Chemistry Chemistry, Physical Crossovers Ferromagnetism Metal compounds Metal-insulator transition Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology Stacking Superconductivity Transition metal compounds
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