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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2508.00290 |
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| _version_ | 1866918109606051840 |
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| author | Das, Ritwik Grimault-Jacquin, Anne-Sophie Aniel, Frédéric |
| author_facet | Das, Ritwik Grimault-Jacquin, Anne-Sophie Aniel, Frédéric |
| contents | This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These states are modeled using fully relativistic projector augmented waves (PAW) and optimized norm-conserving Vanderbilt (ONCV) pseudopotentials. However, standard Kohn-Sham density-functional theory (DFT) calculations with these pseudopotentials often produce non-physical band inversions and incorrect band gaps at the $Γ$-point due to $5p$-$4d$ repulsion and self-interaction errors (SIE). To resolve these issues, we apply a combination of hybrid Heyd-Scuseria-Ernzerhof (HSE) exchange-correlation (XC) functionals, many-body perturbation theory (MBPT) via quasiparticle $G_0W_0$, and DFT+$U$, significantly improving the accuracy of the band structure over previous studies. A Bayesian optimization framework is used to refine key parameters, including the inverse screening length ($μ$) and Hartree-Fock (HF) exchange fraction ($α$) in HSE-based XC functionals, as well as the Hubbard $U$ parameters in DFT+$U$, leading to significantly improved band structure predictions. This approach yields highly precise band gaps, bulk moduli, effective masses, Luttinger parameters, valence bandwidth, and $4d$ band positions, achieving unprecedented agreement with experimental data. The resulting model resolves the long-standing incomplete description of InSb's electronic band structure and provides a transferable computational framework for accurate electronic structure predictions across diverse material systems, offering valuable insights for future electronic, optoelectronic, energy, and quantum applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_00290 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | High-fidelity electronic structure and properties of InSb: $G_0W_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches Das, Ritwik Grimault-Jacquin, Anne-Sophie Aniel, Frédéric Materials Science Computational Physics This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These states are modeled using fully relativistic projector augmented waves (PAW) and optimized norm-conserving Vanderbilt (ONCV) pseudopotentials. However, standard Kohn-Sham density-functional theory (DFT) calculations with these pseudopotentials often produce non-physical band inversions and incorrect band gaps at the $Γ$-point due to $5p$-$4d$ repulsion and self-interaction errors (SIE). To resolve these issues, we apply a combination of hybrid Heyd-Scuseria-Ernzerhof (HSE) exchange-correlation (XC) functionals, many-body perturbation theory (MBPT) via quasiparticle $G_0W_0$, and DFT+$U$, significantly improving the accuracy of the band structure over previous studies. A Bayesian optimization framework is used to refine key parameters, including the inverse screening length ($μ$) and Hartree-Fock (HF) exchange fraction ($α$) in HSE-based XC functionals, as well as the Hubbard $U$ parameters in DFT+$U$, leading to significantly improved band structure predictions. This approach yields highly precise band gaps, bulk moduli, effective masses, Luttinger parameters, valence bandwidth, and $4d$ band positions, achieving unprecedented agreement with experimental data. The resulting model resolves the long-standing incomplete description of InSb's electronic band structure and provides a transferable computational framework for accurate electronic structure predictions across diverse material systems, offering valuable insights for future electronic, optoelectronic, energy, and quantum applications. |
| title | High-fidelity electronic structure and properties of InSb: $G_0W_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2508.00290 |