This title appears in the Scientific Report : 2017 

Interplay of nematic and magnetic orders in FeSe under pressure
Scherer, Daniel D. (Corresponding author)
Jacko, A. C. / Friedrich, Christoph / Şaşıoğlu, Ersoy / Blügel, Stefan / Valentí, Roser / Andersen, Brian M.
Quanten-Theorie der Materialien; IAS-1
JARA - HPC; JARA-HPC
JARA-FIT; JARA-FIT
Quanten-Theorie der Materialien; PGI-1
Physical review / B, 95 (2017) 9, S. 094504
Woodbury, NY Inst. 2017
10.1103/PhysRevB.95.094504
Journal Article
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
OpenAccess
OpenAccess
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.95.094504 in citations.
Please use the identifier: http://hdl.handle.net/2128/14317 in citations.
We offer an explanation for the recently observed pressure-induced magnetic state in the iron-chalcogenide FeSe based on ab initio estimates for the pressure evolution of the most important Coulomb interaction parameters. We find that an increase of pressure leads to an overall decrease mostly in the nearest-neighbor Coulomb repulsion, which in turn leads to a reduction of the nematic order and the generation of magnetic stripe order. We treat the concomitant effects of band renormalization and the induced interplay of nematic and magnetic order in a self-consistent way and determine the generic topology of the temperature-pressure phase diagram and find qualitative agreement with the experimentally determined phase diagram.