Pressure-induced ferroelectric phase of LaMoN3

Article

关键词: POLARIZATION;    PEROVSKITE;   

DOI  :  10.1103/PhysRevB.102.180103

来源: SCIE

【 摘 要 】

Nitride perovskites are supposed to exhibit excellent properties as oxide analogs and may even have a better performance in specific fields for their more covalent characters. However, until now, very limited nitride perovskites have been reported. In this Rapid Communication, a nitride perovskite LaMoN3 has been systematically studied by first-principles calculations. The most interesting physical property is its ferroelectric R3c phase, which can be stabilized under a moderate hydrostatic pressure (similar to 1.5 GPa) and probably remain metastable under an ambient condition. Its ferroelectric polarization is considerably large, 80.3 mu C/cm(2), driven by the nominal 4d(0) rule of Mo6+, and the covalent hybridization between Mo's 4d and N's 2p orbitals is very strong. Our calculation not only predicts a ferroelectric material with prominent properties, but also encourages more studies on the pressure engineering of functional nitrides.

【 授权许可】

Free