Self-consistent <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>U</mml:mi><mml:mo>+</mml:mo><mml:mi>V</mml:mi></mml:mrow></mml:math> study of oxygen vacancies in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>SrTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Chiara Ricca, Iurii Timrov, Matteo Cococcioni, Nicola Marzari, Ulrich Aschauer
Abstract
This work establishes a self-consistent Density Functional Theory framework that yields an electronic structure in good agreement with hybrid functionals but at a computational cost comparable to semi-local calculations.
Topics & Concepts
Computer scienceAlgorithmArtificial intelligenceElectronic and Structural Properties of OxidesMagnetic and transport properties of perovskites and related materialsAdvanced Condensed Matter Physics