<p>Amorphous and non-stoichiometric hafnium oxide (a-HfO<sub>x</sub>) systems are essential for advanced electronic applications due to their superior electrical properties. Simulating their atomic behaviors under electric fields (<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({E}_{{field}}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>E</mi> </mrow> <mrow> <mi mathvariant="italic">field</mi> </mrow> </msub> </math></EquationSource> </InlineEquation>) is critical but challenging. Ab-initio molecular dynamics (AIMD) offer high accuracy but is computationally expensive, while classical MD lacks precision. To address this, we develop a charge equilibration integrated graph neural network (CIGNN) model that predicts atomic charge, energy, and force under <InlineEquation ID="IEq2"> <EquationSource Format="TEX">\({E}_{{field}}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>E</mi> </mrow> <mrow> <mi mathvariant="italic">field</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> conditions. Using the CIGNN model and AIMD datasets, we develop a CIGNN-based machine learning potential (CNMP) optimized for a-HfO<sub>x</sub> systems. The CNMP achieves quantum mechanical accuracy and effectively captures the atomic behaviors and dynamic properties of these systems across varying temperatures, densities, and <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\({E}_{{field}}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mrow> <mi>E</mi> </mrow> <mrow> <mi mathvariant="italic">field</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> conditions. We expect the CNMP to serve as a valuable tool for studying field-induced phenomena in complex systems and to provide a foundation for advancing innovations in electronic applications.</p>

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Charge integrated graph neural network-based machine learning potential for amorphous and non-stoichiometric hafnium oxide

  • Hyo Gyeong Shin,
  • Seong Hun Kim,
  • Eun Ho Kim,
  • Jun Hyeong Gu,
  • Jaeseon Kim,
  • Seon-Gyu Kim,
  • Shin Hyun Kim,
  • Hyo Kim,
  • Sunghyun Kim,
  • Duk-Hyun Choe,
  • Donghwa Lee

摘要

Amorphous and non-stoichiometric hafnium oxide (a-HfOx) systems are essential for advanced electronic applications due to their superior electrical properties. Simulating their atomic behaviors under electric fields ( \({E}_{{field}}\) E field ) is critical but challenging. Ab-initio molecular dynamics (AIMD) offer high accuracy but is computationally expensive, while classical MD lacks precision. To address this, we develop a charge equilibration integrated graph neural network (CIGNN) model that predicts atomic charge, energy, and force under \({E}_{{field}}\) E field conditions. Using the CIGNN model and AIMD datasets, we develop a CIGNN-based machine learning potential (CNMP) optimized for a-HfOx systems. The CNMP achieves quantum mechanical accuracy and effectively captures the atomic behaviors and dynamic properties of these systems across varying temperatures, densities, and \({E}_{{field}}\) E field conditions. We expect the CNMP to serve as a valuable tool for studying field-induced phenomena in complex systems and to provide a foundation for advancing innovations in electronic applications.