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<p>This study presents a detailed first-principles investigation of the structural, electronic, and adsorption properties of the HfN(001) surface using density functional theory (DFT). Bulk HfN was confirmed to crystallize in the rock-salt structure, and its computed lattice parameters and density of states (DOS) agree well with experimental and prior theoretical results. A relaxed seven-layer slab model with a 14 Å vacuum was constructed to examine the surface behavior. Surface energy convergence and relaxation analysis reveal significant atomic displacement, particularly the outward movement of nitrogen atoms and the inward movement of hafnium atoms. The adsorption of aluminum (Al) and chromium (Cr) adatoms at four high-symmetry sites was evaluated, with the on-top N site identified as the most energetically favorable. Cr exhibits a stronger adsorption energy (− 8.1&#xa0;eV) than Al (− 5.02&#xa0;eV), and electronic structure analysis reveals pronounced hybridization between Cr 3d, N 2p, and Hf 5d orbitals, enhancing the metallic nature of the surface. These findings indicate that Cr provides superior bonding and may enhance surface stability more effectively than Al.</p>

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First-Principles Investigation of Al and Cr Adsorption on HfN(001): Surface Stability, Bonding, and Electronic Properties

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Soumia Zouambia,
  • Dalila Hammoutène,
  • Kamilia Madi,
  • Hichem Tahraoui,
  • Yacine Benguerba,
  • Amine Aymen Assadi,
  • Jie Zhang,
  • Abdeltif Amrane

摘要

This study presents a detailed first-principles investigation of the structural, electronic, and adsorption properties of the HfN(001) surface using density functional theory (DFT). Bulk HfN was confirmed to crystallize in the rock-salt structure, and its computed lattice parameters and density of states (DOS) agree well with experimental and prior theoretical results. A relaxed seven-layer slab model with a 14 Å vacuum was constructed to examine the surface behavior. Surface energy convergence and relaxation analysis reveal significant atomic displacement, particularly the outward movement of nitrogen atoms and the inward movement of hafnium atoms. The adsorption of aluminum (Al) and chromium (Cr) adatoms at four high-symmetry sites was evaluated, with the on-top N site identified as the most energetically favorable. Cr exhibits a stronger adsorption energy (− 8.1 eV) than Al (− 5.02 eV), and electronic structure analysis reveals pronounced hybridization between Cr 3d, N 2p, and Hf 5d orbitals, enhancing the metallic nature of the surface. These findings indicate that Cr provides superior bonding and may enhance surface stability more effectively than Al.