Electronic properties of Kagome metal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>YbV</mml:mi> <mml:mn>3</mml:mn> </mml:msub> <mml:msub> <mml:mi>Sb</mml:mi> <mml:mn>4</mml:mn> </mml:msub> </mml:mrow> </mml:
We have investigated the vanadium-based Kagome metal <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"> <a:mrow> <a:msub> <a:mi>YbV</a:mi> <a:mn>3</a:mn> </a:msub> <a:msub> <a:mi>Sb</a:mi> <a:mn>4</a:mn> </a:msub> </a:mrow> </a:math> using density functional theory (DFT) combined with the Wannier function analysis. We explore the electronic properties, de Haas-van Alphen (dHvA) effect, and Fermi surface. Our calculations reveal the metallic characteristic in which the majority of the states around the Fermi energy <b:math xmlns:b="http://www.w3.org/1998/Math/MathML"> <b:msub> <b:mi mathvariant="normal">E</b:mi> <b:mi>F</b:mi> </b:msub> </b:math> is contributed by the V- <d:math xmlns:d="http://www.w3.org/1998/Math/MathML"> <d:mrow> <d:mn>3</d:mn> <d:mi>d</d:mi> </d:mrow> </d:math> orbitals, while the localized Yb- <e:math xmlns:e="http://www.w3.org/1998/Math/MathML"> <e:mrow> <e:mn>4</e:mn> <e:mi>f</e:mi> </e:mrow> </e:math> states are positioned below it. The inclusion of spin-orbit coupling (SOC) induces the splitting of <f:math xmlns:f="http://www.w3.org/1998/Math/MathML"> <f:mrow> <f:mtext>Yb-</f:mtext> <f:mn>4</f:mn> <f:mi>f</f:mi> </f:mrow> </f:math> states, while its impact on the <g:math xmlns:g="http://www.w3.org/1998/Math/MathML"> <g:mrow> <g:mtext>V-</g:mtext> <g:mn>3</g:mn> <g:mi>d</g:mi> </g:mrow> </g:math> states is moderate. Furthermore, we have incorporated <h:math xmlns:h="http://www.w3.org/1998/Math/MathML"> <h:mrow> <h:mi mathvariant="normal">U</h:mi> <h:mo>+</h:mo> <h:mi>SOC</h:mi> </h:mrow> </h:math> , where the Hubbard parameter, which drastically changes the <j:math xmlns:j="http://www.w3.org/1998/Math/MathML"> <j:mrow> <j:mtext>Yb-</j:mtext> <j:mn>4</j:mn> <j:mi>f</j:mi> </j:mrow> </j:math> states, creates additional splitting, leading to three distinct peaks in the density of states (DOS). Meanwhile, the <k:math xmlns:k="http://www.w3.org/1998/Math/MathML"> <k:mrow> <k:mtext>V-</k:mtext> <k:mn>3</k:mn> <k:mi>d</k:mi> </k:mrow> </k:math> atoms with the Kagome lattice contribute the maximum to the transport properties, exhibit flat bands near the <l:math xmlns:l="http://www.w3.org/1998/Math/MathML"> <l:msub> <l:mi mathvariant="normal">E</l:mi> <l:mi>F</l:mi> </l:msub> </l:math> , while being protected under SOC and <n:math xmlns:n="http://www.w3.org/1998/Math/MathML"> <n:mrow> <n:mi mathvariant="normal">U</n:mi> <n:mo>+</n:mo> <n:mi>SOC</n:mi> </n:mrow> </n:math> . Herein, we report the vulnerability of the <p:math xmlns:p="http://www.w3.org/1998/Math/MathML"> <p:mrow> <p:mtext>Yb-</p:mtext> <p:mn>4</p:mn> <p:mi>f</p:mi> </p:mrow> </p:math> states under SOC and <q:math xmlns:q="http://www.w3.org/1998/Math/MathML"> <q:mrow> <q:mi mathvariant="normal">U</q:mi> <q:mo>+</q:mo> <q:mi>SOC</q:mi> </q:mrow> </q:math> . Furthermore, the Fermi surface is found to comprise quasi-2D cylindrical sheets centered at the <s:math xmlns:s="http://www.w3.org/1998/Math/MathML"> <s:mi mathvariant="normal">Γ</s:mi> </s:math> point, along with smaller pockets near the Brillouin zone boundaries, which, under combined <u:math xmlns:u="http://www.w3.org/1998/Math/MathML"> <u:mrow> <u:mi mathvariant="normal">U</u:mi> <u:mo>+</u:mo> <u:mi>SOC</u:mi> </u:mrow> </u:math> , a small spherical pocket emerges, and the cylindrical sheet exhibits slight deformations. The dHvA frequencies reach as high as 70 kilotesla, which increases with tilt angle, exhibiting a nearly parabolic trend as expected for cylindrical orbits, while a low-frequency branch remains below 1 kilotesla. Only the <w:math xmlns:w="http://www.w3.org/1998/Math/MathML"> <w:mrow> <w:mi mathvariant="normal">U</w:mi> <w:mo>+</w:mo> <w:mi>SOC</w:mi> </w:mrow> </w:math> case shows noticeable modification in both the Fermi surface and the dHvA oscillation. Crucially, the <y:math xmlns:y="http://www.w3.org/1998/Math/MathML"> <y:msub> <y:mi>Z</y:mi> <y:mn>2</y:mn> </y:msub> </y:math> invariant calculation identifies <z:math xmlns:z="http://www.w3.org/1998/Math/MathML"> <z:mrow> <z:msub> <z:mi>YbV</z:mi> <z:mn>3</z:mn> </z:msub> <z:msub> <z:mi>Sb</z:mi> <z:mn>4</z:mn> </z:msub> </z:mrow> </z:math> as a strong topological metal ( <ab:math xmlns:ab="http://www.w3.org/1998/Math/MathML"> <ab:mrow> <ab:msub> <ab:mi>ν</ab:mi> <ab:mn>0</ab:mn> </ab:msub> <ab:mo>=</ab:mo> <ab:mn>1</ab:mn> </ab:mrow> </ab:math> ). These findings not only advance our understanding of the underlying quantum phenomena in rare-earth Kagome systems, but also establish <bb:math xmlns:bb="http://www.w3.org/1998/Math/MathML"> <bb:mrow> <bb:msub> <bb:mi>YbV</bb:mi> <bb:mn>3</bb:mn> </bb:msub> <bb:msub> <bb:mi>Sb</bb:mi> <bb:mn>4</bb:mn> </bb:msub> </bb:mrow> </bb:math> as a compelling and promising platform for exploring intertwined topology and electron correlations in Kagome lattices, thereby offering valuable insights for engineering quantum phases in layered materials.
Authors
- Samy Brahimi (ORCID: https://orcid.org/0009-0004-4955-8168)
- D. Gurung
- Samir Lounis (ORCID: https://orcid.org/0000-0003-2573-2841)
- D. P. Rai (ORCID: https://orcid.org/0000-0002-3803-8923)
- Shalika R. Bhandari (ORCID: https://orcid.org/0000-0002-4176-1944)
- Keshav Shrestha
Institutions
- Tribhuvan University (NP)
- Forschungszentrum Jülich (DE)
- West Texas A&M University (US)
- Mizoram University (IN)
- Mouloud Mammeri University of Tizi-Ouzou (DZ)
- Nepal Academy of Science and Technology (NP)
- Martin Luther University Halle-Wittenberg (DE)
Publication Details
- Journal
- Physical Review Materials
- Published
- 2026-05-11
- DOI
- https://doi.org/10.1103/kk79-9vkx
- Citations
- 1
- Type
- article
Funders
- National Science Foundation
- U.S. Department of Energy
- Welch Foundation
- Deutsche Forschungsgemeinschaft
- Office of Science
- Oak Ridge Institute for Science and Education
- Center for High Performance Computing
- Inter-University Accelerator Centre
- Workforce Development for Teachers and Scientists
- Los Alamos National Laboratory