Microscopic Modeling of Correlated Systems Under Pressure : Representative Examples

• The complex interplay between different order parameters in correlated systems can be finely tuned by mechanical pressure giving access to a variety of distinct phases and thereby providing new functionalities. This review addresses the challenges in the state-of-the-art theoretical simulations of pressure-induced phenomena on a few representative examples of correlated systems that are currently in the focus of on-going contemporary research. These include organic charge-transfer multiferroics, unconventional iron-based superconductors, frustrated quantum magnets, and candidate systems for Kitaev physics. All these systems show pronounced structural response to moderate pressures or even structural transitions to new phases which can be successfully addressed from first principles. The simulation techniques and general trends in pressure effects are discussed for each material class.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

charge transfer salts

correlated systems

density functional theory

electronic structure

iron-based superconductors

Kitaev materials

pressure effects

quantum magnets

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