Ab initio investigation of the magnetic and ferroelectric properties of BaCuF4 under hydrostatic pressure
Résumé
We present a first-principles investigation of the magnetic and ferroelectric properties of BaCuF4. Our calculations indicate that the magnetic topology is one-dimensional, with a Néel temperature smaller than 1 K, if existing. We also show that applying high-pressure values up to 40 GPa on BaCuF4 does not induce three-dimensional magnetic order. In addition, our calculations predict that the polar phase is destabilized under pressure. The first consequence is to reduce the energy barrier between Cmc21 polar and Cmcm nonpolar phases, enhancing the ability to reverse the polarization. The second consequence is the disappearance of ferroelectricity above a critical pressure of 12.6 GPa.
Mots clés
Calculations
Copper compounds
Ferroelectricity
Fluorine compounds
Hydrostatic pressure
Iron compounds
Magnetism
Ab initio investigation
Ferroelectric property
First-principles investigations
High pressure
Magnetic orders
Magnetic topologies
Non-polar phase
One-dimensional
Polar phasis
Pressure values
Barium compounds
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