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<p>3<i>d</i>-atom intercalated transition metal dichalcogenides (TMDs) exhibit complex magnetic and electronic states due to the interplay between localized and itinerant electrons. Here, we study the electronic structures of Cr<sub>1/3</sub>NbS<sub>2</sub> and Mn<sub>1/3</sub>NbS<sub>2</sub> using angle-resolved photoemission spectroscopy and first-principles calculations. The bands near the Fermi energy (<i>E</i><sub>F</sub>), primarily derived from NbS<sub>2</sub>, are significantly modified by interlayer hybridization with 3<i>d</i> orbitals. Governed by Hund’s rule coupling, the chemical potential, density of states (DOS), and correlation strength near <i>E</i><sub>F</sub> exhibit anomalous changes. In Cr<sub>1/3</sub>NbS<sub>2</sub>, with half-filled <i>e</i><sub><i>g</i></sub> orbitals, spin-up Cr 3<i>d</i>-Nb 4<i>d</i> hybridization produces a <i>V</i>-shaped DOS at <i>E</i><sub>F</sub>. In both compounds, spin-down 3<i>d</i> states hybridize with Nb 4<i>d</i> orbitals near 1 eV, leading to downward shifts of the Nb states and strong spin polarization. These findings highlight the critical role of Hund’s coupling and orbital hybridization in shaping the low-energy physics of intercalated TMDs.</p>

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Hund’s rule coupling and interlayer hybridization of intercalated transition metal dichalcogenides

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月7日

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  • Hongrun Zhen,
  • Pengcheng Ma,
  • Huancheng Yang,
  • Fanyu Meng,
  • Damien Tristant,
  • Tian Cui,
  • Hechang Lei,
  • Sunil Karna,
  • Zhong-Yi Lu,
  • Zhonghao Liu

摘要

3d-atom intercalated transition metal dichalcogenides (TMDs) exhibit complex magnetic and electronic states due to the interplay between localized and itinerant electrons. Here, we study the electronic structures of Cr1/3NbS2 and Mn1/3NbS2 using angle-resolved photoemission spectroscopy and first-principles calculations. The bands near the Fermi energy (EF), primarily derived from NbS2, are significantly modified by interlayer hybridization with 3d orbitals. Governed by Hund’s rule coupling, the chemical potential, density of states (DOS), and correlation strength near EF exhibit anomalous changes. In Cr1/3NbS2, with half-filled eg orbitals, spin-up Cr 3d-Nb 4d hybridization produces a V-shaped DOS at EF. In both compounds, spin-down 3d states hybridize with Nb 4d orbitals near 1 eV, leading to downward shifts of the Nb states and strong spin polarization. These findings highlight the critical role of Hund’s coupling and orbital hybridization in shaping the low-energy physics of intercalated TMDs.