Abstract
Multifunctional materials with magnetic, piezoelectric, and ferroelectric properties have a wide range of applications. This study investigates the properties of bulk α-CrOOH and its monolayer using density functional theory. The findings reveal that bulk α-CrOOH exhibits a weak interlayer antiferromagnetism, but has a ferroelectric polarization of 28.45 µC/cm2 and piezoelectric strain constants d33 of 21.69 pm/V, which are comparable to those of the multiferroic material BiFeO3. The monolayer of α-CrOOH is a low-temperature ferromagnetic semiconductor that exhibits robust piezoelectricity. This is because of the intrinsic mirror symmetry breaking in the z-direction, resulting in large out-of-plane piezoelectric coefficients of e31 = 31.914 pC/m and d31 = 0.22 pm/V. These intriguing electric and magnetic properties make polarized bulk and monolayer α-CrOOH potential candidates for piezoelectric and ferroelectric device applications.
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