Ising-type ferroelectric switching and piezoelectric response in wurtzite KMgP: First-principles study
DOI:
https://doi.org/10.31349/RevMexFis.72.061008Keywords:
Wurtzite crystals, electric polarization, Berry phase, ferroelectricity, piezoelectricityAbstract
The present paper employs first-principles calculations based on density functional theory to investigate the structural, electronic, ferroelectric, and piezoelectric properties of KMgP in the wurtzite LiGaGe-type phase. The thermodynamical, mechanical and dynamical stability of the compound are confirmed through the formation energy, elastic coefficients and phonon spectrum, respectively. Our results reveal that wurtzite KMgP is a semiconductor with a direct band gap of 1.25 eV within the local-density approximation. We use the Berry-phase approach to evaluate the polarization properties inherent to the polar structure of KMgP, yielding a spontaneous polarization of 0.385 C/m2 and Born effective charges near their nominal ionic values. The ferroelectric nature of the material is demonstrated by the characteristic double-well potential associated with Ising-type polarization reversal. With a high Curie temperature (385.32 K) and low switching energy barrier (0.0568 eV) and coercive electric field (2.78 MV/cm), we predict that wurtzite KMgP possesses highly reversible polarization, making it a promising candidate for novel ferroelectric applications. Moreover, we find that KMgP is an anomalous piezoelectric compound with a negative longitudinal piezoelectric coefficient (modulus) of −0.75 C/m2 (−52.66 pC/N).
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