论文标题
从第一原理中Gete的铁电域壁的结构和热传输特性
Structural and thermal transport properties of ferroelectric domain walls in GeTe from first principles
论文作者
论文摘要
铁电域壁是铁电材料中具有不同极化取向的区域之间的边界。使用第一原理计算，我们表征了所有不同类型的域墙（$ 11 \ bar {1} $），（$ 111 $）和（$ 1 \ bar {1} 0 $）晶体学平面在热电学上。我们发现大多数这些结构域壁附近的结构扭曲，这是由极化变化驱动的。我们表明，如此强的应变级参数耦合将大大降低相对于单晶的Gete样品的晶格导热率。因此，我们的结果表明，域工程是增强Gete功绩热电图的有前途的途径。
Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first principles calculations, we characterize all different types of domain walls forming on ($11\bar{1}$), ($111$) and ($1\bar{1}0$) crystallographic planes in thermoelectric GeTe. We find large structural distortions in the vicinity of most of these domain walls, which are driven by polarization variations. We show that such strong strain-order parameter coupling will considerably reduce the lattice thermal conductivity of GeTe samples containing domain walls with respect to single crystal. Our results thus suggest that domain engineering is a promising path for enhancing the thermoelectric figure of merit of GeTe.
