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First Principles Approaches to Spectroscopic Properties of Complex Materials pp 47–98Cite as

Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 347))

Abstract

Characterization of excitations in transition metal oxides is a crucial step in the development of these materials for photonic and optoelectronic applications. However, many transition metal oxides are considered to be strongly correlated materials, and their complex electronic structure is challenging to model with many established quantum mechanical techniques. We review state-of-the-art first-principles methods to calculate charged and neutral excited states in extended materials, and discuss their application to transition metal oxides. We briefly discuss developments in density functional theory (DFT) to calculate fundamental band gaps, and introduce time-dependent DFT, which can model neutral excitations. Charged excitations can be described within the framework of many-body perturbation theory based on Green’s functions techniques, which predominantly employs the GW approximation to the self-energy to facilitate a feasible solution to the quasiparticle equations. We review the various implementations of the GW approximation and evaluate each approach in its calculation of fundamental band gaps of many transition metal oxides. We also briefly review the related Bethe–Salpeter equation (BSE), which introduces an electron–hole interaction between GW-derived quasiparticles to describe accurately neutral excitations. Embedded correlated wavefunction theory is another framework used to model localized neutral or charged excitations in extended materials. Here, the electronic structure of a small cluster is modeled within correlated wavefunction theory, while its coupling to its environment is represented by an embedding potential. We review a number of techniques to represent this background potential, including electrostatic representations and electron density-based methods, and evaluate their application to transition metal oxides.

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Acknowledgments

We are grateful to the U.S. Air Force Office of Scientific Research and the U.S. Department of Energy, Basic Energy Sciences for support of our research in this area.

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  1. Princeton University, Princeton, NJ, USA

    Leah Isseroff Bendavid & Emily Ann Carter

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  1. Leah Isseroff Bendavid
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  2. Emily Ann Carter
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Correspondence to Emily Ann Carter .

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  1. Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 55 20125, Milano, Italy

    Cristiana Di Valentin

  2. UMR5306 Université Lyon 1-CNRS Université Lyon, Institut Lumière Matière and ETSF, Villeurbanne, France

    Silvana Botti

  3. Éole polytechnique fédérale de Lausanne, Institute of Materials, Lausanne, Switzerland

    Matteo Cococcioni

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Bendavid, L.I., Carter, E.A. (2014). Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles. In: Di Valentin, C., Botti, S., Cococcioni, M. (eds) First Principles Approaches to Spectroscopic Properties of Complex Materials. Topics in Current Chemistry, vol 347. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2013_503

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