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Title:           Exploring dielectric properties in atomistic models of amorphous boron nitride
Subject:         Journal of Physics: Materials, 7 (2024) 035003. doi: 10.1088/2515-7639/ad4c06
Keywords:        amorphous boron nitride,amorphous materials,dielectric properties,machine learning,mid-gap states
Author:          Thomas Galvani,Ali K Hamze,Laura Caputo,Onurcan Kaya,Simon M-M Dubois,Luigi Colombo,Viet-Hung Nguyen,Yongwoo Shin,Hyeon-Jin Shin,Jean-Christophe Charlier,Stephan Roche
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     Item: 
      Title: Exploring dielectric properties in atomistic models of amorphous boron nitride
      Children: 
       Item: 
        Title: 1. Introduction
       Item: 
        Title: 2. First-principles simulations of small size models
        Children: 
         Item: 
          Title: 2.1. Generation of a dataset of small structures
         Item: 
          Title: 2.2. Dataset exploration
         Item: 
          Title: 2.3. Partial conclusions
       Item: 
        Title: 3. Molecular dynamics and tight-binding investigation of large size models
        Children: 
         Item: 
          Title: 3.1. Generation of large structural atomic models
         Item: 
          Title: 3.2. The dielectric function
         Item: 
          Title: 3.3. A simple tight-binding model
         Item: 
          Title: 3.4. Dielectric response
         Item: 
          Title: 3.5. Beyond current modeling
       Item: 
        Title: 4. Conclusions and perspectives
       Item: 
        Title: Appendix A. Structure generation using molecular dynamics with machine-learned potentials
        Children: 
         Item: 
          Title: A.1.  Pertinence of machine-learning models for the generation of aBN structures
         Item: 
          Title: A.2.  Details of the DeePMD training procedure
       Item: 
        Title: Appendix B. Slater-Koster tight-binding model
       Item: 
        Title: Appendix C. One-orbital tight-binding toy model
       Item: 
        Title: Appendix D. Numerical parameters for the tight-binding calculations on aBN and hBN PSL
       Item: 
        Title: Appendix E. Kramers-Krönig analysis
       Item: 
        Title: References
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    Author: Thomas Galvani,Ali K Hamze,Laura Caputo,Onurcan Kaya,Simon M-M Dubois,Luigi Colombo,Viet-Hung Nguyen,Yongwoo Shin,Hyeon-Jin Shin,Jean-Christophe Charlier,Stephan Roche
    Subject: Journal of Physics: Materials, 7 (2024) 035003. doi: 10.1088/2515-7639/ad4c06
    Keywords: amorphous boron nitride,amorphous materials,dielectric properties,machine learning,mid-gap states
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          <rdf:li>amorphous materials</rdf:li>
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          <rdf:li>machine learning</rdf:li>
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  Checksum: c8f027b4
   Type: CRC32
  Checksum: 4f49e12fbc89b0d2ccaab8fc6d29664c
   Type: MD5
  Checksum: c6689d69201a69d289762271c5b61192f5e750fe
   Type: SHA-1
  Checksum: 50a424dd0e837cfa57f2cc974135d9f06ec8ed7fd9a960c860a83b837ef7859f
   Type: SHA-256