First-principles modelling of the thermoelectric properties of n-type CaTiO<sub>3</sub>, SrTiO<sub>3</sub> and BaTiO<sub>3</sub>
Alveena Z. Khan, Joseph M. Flitcroft, Jonathan M. Skelton
Abstract
We benchmark a fully ab initio modelling workflow for predicting the electrical and thermal transport properties and thermoelectric figure of merit ZT on three oxide perovskites, viz. orthorhombic CaTiO 3 , tetragonal SrTiO 3 and rhombohedral BaTiO 3 .
Topics & Concepts
Thermoelectric effectTetragonal crystal systemOrthorhombic crystal systemMaterials scienceAb initioCondensed matter physicsPerovskite (structure)OxideThermoelectric materialsEngineering physicsCrystallographyThermodynamicsChemistryPhysicsCrystal structureMetallurgyOrganic chemistryAdvanced Thermoelectric Materials and DevicesMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of Oxides