Structural and thermal transport properties of ferroelectric domain\n walls in GeTe from first principles

2020/04/15 by Đorđe Dangić, Éamonn Murray, Dangić, Đorđe +5 · 1 citation
Materials Science · #Advanced Thermoelectric Materials and Devices #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Phase-change materials and chalcogenides #Solid-state spectroscopy and crystallography

paper · pdf · doi:10.48550/arxiv.2004.07110

openalex publication_date 2020/04/15 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28

Abstract

Ferroelectric domain walls are boundaries between regions with different\npolarization orientations in a ferroelectric material. Using first principles\ncalculations, we characterize all different types of domain walls forming on\n(11\1), (111) and (1\10) crystallographic planes in\nthermoelectric GeTe. We find large structural distortions in the vicinity of\nmost of these domain walls, which are driven by polarization variations. We\nshow that such strong strain-order parameter coupling will considerably reduce\nthe lattice thermal conductivity of GeTe samples containing domain walls with\nrespect to single crystal. Our results thus suggest that domain engineering is\na promising path for enhancing the thermoelectric figure of merit of GeTe.\n

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