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Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Journal of Materials Chemistry C · 2016 · Vol. 4(15) · pp. 3157–3167
Sabine KörbelMiguel A. L. MarquesSilvana Botti

Abstract

<italic>Ab initio</italic> high-throughput materials screening of inorganic perovskites yields candidates for applications in photovoltaics, ferroelectrics, magnetoelectrics, and as transparent contacts.

Perovskite Materials and ApplicationsMagnetic and transport properties of perovskites and related materialsElectronic and Structural Properties of OxidesAb initioMaterials sciencePhotovoltaicsThroughputAb initio quantum chemistry methodsComputational chemistryElectronic structureStability (learning theory)Chemical physicsNanotechnology

Funding

  • Imperial College London
  • Agence Nationale de la Recherche
  • Leibniz-Rechenzentrum
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