Anna Miglio

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha (TB09) functional. The band widths and gaps are compared with those from the local-density approximation (LDA) functional, many-body perturbation theory (MBPT), and experiments. At the density-functional theory (DFT) level, TB09 leads to band gaps in much better agreement with experiments than LDA. However, we observe that it globally underestimates, often strongly, the valence (and conduction) band widths (more than LDA). MBPT corrections are calculated starting from both LDA and TB09 eigenenergies and wave functions. They lead to a much better agreement with experimental data for band widths. The band gaps obtained starting from TB09 are close to those from quasiparticle self-consistent GW calculations, at a much reduced cost. Finally, we explore the possibility to tune one of the semiempirical parameters of the TB09 functional in order to obtain simultaneously better band gaps and widths. We find that these requirements are conflicting.

First-principles study ofCe3+-dopedlanthanum silicate nitride phosphors: Neutral excitation, Stokes shift, and luminescent center identification

We study from first principles two lanthanum silicate nitride compounds, LaSi

Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites

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First-principles investigation of the structural, dynamical, and dielectric properties of kesterite, stannite, and PMCA phases of Cu2ZnSnS4

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First-principles study of the luminescence of Eu2+-doped phosphors

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How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

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G0W0 band gap of ZnO: Effects of plasmon-pole models

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High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

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High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

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Electronic structure and defect properties of B6 O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor

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