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Journals / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2022 / Cilt: 12 - Sayı: 4

Effects of Van der Waals Interaction and Hubbard Term Correction on First Principles Calculations of Structural and Lattice Dynamical Properties of AgCl

Pınar BULUT
Pages
2166–2174
Publication Date
2022-12-01
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

This work demonstrates the applicability and accuracy of the van der Waals interaction and Hubbard-U term in predicting the structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure.

📌 3 Key Takeaways

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Objective & Hypothesis:Structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure are studied using density functional theory within generalized gradient approximation(GGA) in Perdew-Burke-Erzhenhof(PBE) parametrization and plane-wave pseudopotential method.
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Key Findings & Data:The large underestimation (15%) of GGA-PBE in the longitudinal optical (LO) modes with respect to experiment is also decreased to 5% within the PBE+vdW+U method.
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Conclusion & Impact:This work demonstrates the applicability and accuracy of the van der Waals interaction and Hubbard-U term in predicting the structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Halide semiconductors · density functional theory · phonon dispersion

Abstract

Structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure are studied using density functional theory within generalized gradient approximation(GGA) in Perdew-Burke-Erzhenhof(PBE) parametrization and plane-wave pseudopotential method. The effect of van der Waals interaction (vdW) and Hubbard-U is investigated in detail for the lattice parameters, bulk modulus, dielectric, and phonon properties and compared to available experimental measurements. It is found that, inclusion of vdW interactions together with Hubbard U parameter to the standard GGA-PBE (PBE+vdW+U) improved the agreement with experimental lattice constant and bulk modulus of rock-salt AgCl. Moreover, PBE+vdW+U method is also correctly describes the acoustic and transverse optical (TO) phonon dispersion relation curves. The large underestimation (15%) of GGA-PBE in the longitudinal optical (LO) modes with respect to experiment is also decreased to 5% within the PBE+vdW+U method. This work demonstrates the applicability and accuracy of the van der Waals interaction and Hubbard-U term in predicting the structural, dielectric, and lattice dynamical properties of AgCl in the rock-salt structure.

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Cite This Article

BULUT, P. (2022). Effects of Van der Waals Interaction and Hubbard Term Correction on First Principles Calculations of Structural and Lattice Dynamical Properties of AgCl. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 12 - Sayı: 4, 2166–2174. https://ajindex.com/articles/859876

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References (8)

  1. Ahn D, Park S, 2016. Cuprous halides semiconductors as a new means for highly efficient light-emitting diodes. Scientific Reports 6: 1-9.
  2. Amrani B, Ahmed R, El Haj Hassan F, Reshak A, 2008. Structural, electronic and optical properties of AgI under pressure. Physics Letters A 372(14): 2502-2508.
  3. An C, Wang S, Sun Y, Zhang Q, Zhang J, Wang C, Fang J, 2016. Plasmonic silver incor- porated silver halides for efficient photocatalysis. Journal of Materials Chemistry A 4(12): 4336-4352.
  4. Anisimov V, Zaanen J, Andersen O, 1991. Band theory and Mott insulators: Hubbard U instead of Stoner I. Physical Review B 44(3): 943-954. Assis M, et al., 2020. Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects. ChemistrySelect, 5: 4655–4673.
  5. Baroni S, Gironcoli S, Dal Corso A, 2001. Giannozzi P. Phonons and related crystal properties from density-functional perturbation theory. Reviews of Modern Physics 73(2): 515-562. Becquerel A, 1839. Recherches sur les effets de la radiation chimique de la lumiere solaire au moyen des courants electriques, CR Acad. Sci 9(145): 561. Benmessabih T, Amrani B, 2007.
  6. El Haj Hassan F, Hamdache F, Zoaeter M. Computational study of AgCl and AgBr semiconductors. Physica B: Condensed Matter 392(1-2): 309-317.
  7. Cha J, Jung D, 2017. Air-Stable Transparent Silver Iodide-Copper Iodide Heterojunction Diode. ACS Applied Materials and Interfaces 9(50): 43807-43813. Choudhary et al., 2018. Data Descriptor: Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms. Scientific Data 5: 180082. Consiglio A, Tian Z, 2016. Importance of the Hubbard correction on the thermal conductivity calculation of strongly correlated materials: A case study of ZnO. Scientific Reports 6: 36875. Falter C, Ludwig W, Selmke M, Zierau W, 1984. An alternative definition of ionicity on a microscopic scale. Physics Letters A 105(3): 139-144. Faustino M, et al., 2018. CuI p-type thin films for highly transparent thermoelectric p-n modules. Scientific Reports 8(1): 6867-6877.
  8. Gao W, Xia W, Wu Y, Ren W, Gao X, Zhang P, 2018. Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case. Physical Review B 98(4): 1-10. Giannozzi P, et al., 2009. QUANTUM ESPRESSO: a modular and open-source software project for quantum simula- tions of materials. Journal of Physics: Condensed Matter 21(39): 395502. Giannozzi P, et al., 2017. Advanced capabilities for materials mod