Transport properties of KTaO${}_3$ from first-principles

Abstract

The transport properties of the perovskites KTaO${}_3$ are calculated using first-principles methods. Our study is based on Boltzmann transport theory and the relaxation time approximation, where the scattering rate is calculated using an analytical model describing the interactions of electrons and longitudinal optical phonons. We compute the room-temperature electron mobility and Seebeck coefficients of KTaO${}_3$, and SrTiO${}_3$ for comparison, for a range of electron concentrations. The comparison between the two materials provides insight into the mechanisms that determine room-temperature electron mobility, such as the effect of band-width and spin-orbit splitting. The results, combined with the efficiency of the computational scheme developed in this study, provide a path to investigate and discover materials with targeted transport properties.

9 pages, 8 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BoltzTraP. A code for calculating band-structure dependent quantities
• Fröhlich electron-phonon vertex from first principles
• Intrinsic Mobility Limiting Mechanisms in Lanthanum-doped Strontium Titanate
• First-principles study of the mobility of SrTiO${}_3$
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$
• Microscopic mechanisms for the Fermi-liquid behavior of Nb-doped strontium titanate

Cited by in corpus (10)

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• First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
• Enhanced Critical Field of Superconductivity at an Oxide Interface
• Coexistence of superconductivity and weak anti-localization at KTaO3 (111) interfaces
• Oxygen vacancy-induced anomalous Hall effect in a nominally non-magnetic oxide
• Spin-to-charge conversion at KTaO3(111) interfaces
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• Hard x-ray angle-resolved photoemission from a buried high-mobility electron system
• Violation of Pauli Limit at KTaO3(110) Interfaces