Anti-ferroelectric; Density functional theory; Lattice thermal conductivity
en
Abstract:
Based on density functional theory (DFT) calculations, we evaluate the thermal conductivities of LiBeP in both the ferroelectric (FE) and anti-ferroelectric (AFE) phases by using the self-consistent phonon method (SCP) combined with the compressive sensing (CS) approach. It is observed that the thermal conductivities can be tailored by more than 50% at room temperature upon the FE-AFE phase transitions. Detailed analysis on the phonon modes and scattering space reveals that there are substantial anharmonic effects in LiBeP. The significant change of the thermal conductivity makes it a promising candidate for thermal management materials with tunable thermal conductivities by electric fields. Our work provides a proof-of-concept example for electric-field controllable thermal management, which is promising for future applications.
