Ab initio investigation of the magnetic and ferroelectric properties of BaCuF4 under hydrostatic pressure - Archive ouverte HAL Access content directly
Journal Articles Physical Review B Year : 2022

Ab initio investigation of the magnetic and ferroelectric properties of BaCuF4 under hydrostatic pressure

Abstract

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.
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Dates and versions

hal-03780562 , version 1 (03-10-2022)

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D. Vincent, Xavier Rocquefelte, A. Saul. Ab initio investigation of the magnetic and ferroelectric properties of BaCuF4 under hydrostatic pressure. Physical Review B, 2022, 106 (6), pp.064421. ⟨10.1103/PhysRevB.106.064421⟩. ⟨hal-03780562⟩
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