Theoretical Prediction of Anomalous Thermoelectric Effects in Topological Nodal Line Material Fe₄C

doi:10.12068/j.issn.1005-3026.2025.20240237

Abstract

Abstract:

The search for materials with large anomalous Nernst conductivity at room temperature is crucial for the development of thermoelectric devices. Topological magnetic materials， due to their unique electronic structures， can exhibit bigger anomalous Hall conductivity and anomalous Nernst conductivity compared to conventional magnetic materials. The thermoelectric effects of the Fe₄C compound have been studied through first-principles calculations. The results show that the introduction of an external magnetic field breaks symmetry-protected nodal line rings on various mirrors， as well as nodal lines on certain high-symmetry paths， leading to a significant intrinsic Berry curvature. This large intrinsic Berry curvature is the main reason for the substantial anomalous Hall conductivity and anomalous Nernst conductivity of the Fe₄C compound. This finding highlights the strong correlation between crystal symmetry and the intrinsic Berry curvature of the material. Additionally， the temperature-dependent anomalous Nernst conductivity curve shows the potential of the Fe₄C compound for applications at room temperature. These results contribute to a comprehensive understanding of the thermoelectric effects in Fe₄C compounds and their further applications.

Key words: thermoelectric effect, first-principles calculation, Berry curvature, anomalous Hall effect, anomalous Nernst effect

CLC Number:

O 469

Rong CHEN, Tian-ye YU, Xing-qiu CHEN, Yan SUN. Theoretical Prediction of Anomalous Thermoelectric Effects in Topological Nodal Line Material Fe₄C[J]. Journal of Northeastern University(Natural Science), 2025, 46(8): 156-162.

Figures/Tables 5

Fig.1 Thermoelectric effect

Fig.2 Electronic structure with large Seebeck effect and anomalous Nernst effect

Fig.3 Crystal structure, Brillouin zone, and electronic structure of Fe4C compound

Fig.4 K points and energy dependent anomalous Hall conductivity, as well as energy and temperature dependent anomalous Nernst conductivity

Fig.5 Energy bands of nodal line under different conditions and Berry curvature

References 31

[1]	Von Seebeck T J， Von Octtingen A J. Magnetische polarisation der metalle und erze durch temperatur-differenz ［M］. Leipzig： Engelmann W， 1895.
[2]	Peltier J C A. Nouvelles expériences sur la caloricité des courans électriques ［J］. Annales de Chimie et de Physique， 1834，56（4）：371-386.
[3]	Von Ettingshausen A， Nernst W. Ueber das auftreten electromotorischer kräfte in metallplatten， welche von einem wärmestrome durchflossen werden und sich im magnetischen felde befinden［J］. Annalen der Physik， 1886， 265（10）： 343-347.
[4]	Pei Y Z， Shi X Y， LaLonde A， et al. Convergence of electronic bands for high performance bulk thermoelectrics［J］. Nature， 2011， 473（7345）： 66-69.
[5]	Roychowdhury S， Ghosh T， Arora R， et al. Enhanced atomic ordering leads to high thermoelectric performance in AgSbTe₂ ［J］. Science， 2021， 371（6530）： 722-727.
[6]	Liu D R， Wang D Y， Hong T， et al. Lattice plainification advances highly effective SnSe crystalline thermoelectrics［J］. Science， 2023， 380（6647）： 841-846.
[7]	Wang H H， Jiang L F， Zhou Z Z， et al. Magnetic frustration driven high thermoelectric performance in the kagome antiferromagnet YMn₆Sn₆ ［J］. Physical Review B， 2023， 108（15）： 155135.
[8]	Zheng S K， Xiao S J， Peng K L， et al. Symmetry-guaranteed high carrier mobility in quasi-2D thermoelectric semiconductors［J］. Advanced Materials， 2023， 35（10）： 2210380.
[9]	Wang H H， Zhou Z Z， Ying J J， et al. Large magneto-transverse and longitudinal thermoelectric effects in the magnetic Weyl semimetal TbPtBi［J］. Advanced Materials， 2023， 35（2）： 2206941.
[10]	Serrano-Sanchez F， Yao M Y， He B， et al. Electronic structure and low-temperature thermoelectric transport of TiCoSb single crystals［J］. Nanoscale， 2022， 14（28）： 10067-10074.
[11]	Pan Y， He B， Helm T， et al. Ultrahigh transverse thermoelectric power factor in flexible Weyl semimetal WTe₂ ［J］. Nature Communications， 2022， 13（1）： 3909.
[12]	祝鑫强，王剑，朱璨，等. Co₃Sn₂S₂单晶的磁性和电-热输运性能［J］. 物理学报， 2023， 72（17）： 177102.
	Zhu Xin-qiang， Wang Jian， Zhu Can， et al. Magnetic and electrical-thermal transport properties of Co₃Sn₂S₂ single crystal［J］. Acta Physica Sinica， 2023， 72（17）： 177102.
[13]	Snyder G J， Toberer E S. Complex thermoelectric materials［J］. Nature Materials， 2008， 7（2）： 105-114.
[14]	Zhao W Y， Liu Z Y， Sun Z G， et al. Superparamagnetic enhancement of thermoelectric performance［J］. Nature， 2017， 549（7671）： 247-251.
[15]	Lyu M， Liu J Y， Zhang S， et al. Large anomalous Hall and Nernst effects dominated by an intrinsic mechanism in the noncollinear ferromagnet PrMn₂Ge₂ ［J］. Physical Review B， 2025， 111（1）： 014424.
[16]	He B， Yu T Y， Pan Y， et al. Evolution of nodal line induced out-of-plane anomalous Hall effect in Co₃Sn₂S₂ ［J］. Physical Review B， 2025， 111（4）： 045157.
[17]	He B， Yao M Y， Pan Y， et al. Enhanced Weyl semimetal signature in Co₃Sn₂S₂ Kagome ferromagnet by chlorine doping［J］. Communications Materials， 2024， 5： 275.
[18]	Shao D X， Deng J Z， Sheng H H， et al. Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe_1.75 monolayer［J］. Research， 2023， 6： 0042.
[19]	Pan Y， He B， Wang H H， et al. Topological materials for high performance transverse thermoelectrics［J］. Next Energy， 2024， 2： 100103.
[20]	李荣汉. 拓扑半金属材料的第一性原理计算设计［D］. 合肥：中国科学技术大学， 2019.
	Li Rong-han. The calculational design of topological semimetal materials［D］. Hefei： University of Science and Technology of China， 2019.
[21]	Zhou W N， Yamamoto K， Miura A， et al. Seebeck-driven transverse thermoelectric generation［J］. Nature Materials， 2021， 20（4）： 463-467.
[22]	Nolas G S， Sharp J， Goldsmid H J. Thermoelectrics： basic principles and new materials developments［M］. New York： Springer， 2001.
[23]	Watzman S J， Duine R A， Tserkovnyak Y， et al. Magnon-drag thermopower and Nernst coefficient in Fe， Co， and Ni［J］. Physical Review B， 2016， 94（14）： 144407.
[24]	Nagaosa N， Sinova J， Onoda S， et al. Anomalous Hall effect［J］. Reviews of Modern Physics， 2010， 82（2）： 1539-1592.
[25]	Železný J， Yahagi Y， Gomez-Olivella C， et al. High-throughput study of the anomalous Hall effect［J］. NPJ Computational Materials， 2023， 9（1）： 151.
[26]	Noky J， Gayles J， Felser C， et al. Strong anomalous Nernst effect in collinear magnetic Weyl semimetals without net magnetic moments［J］. Physical Review B， 2018， 97（22）： 220405.
[27]	Koepernik K， Eschrig H. Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme［J］. Physical Review B， 1999， 59（3）： 1743-1757.
[28]	Perdew J P， Burke K， Ernzerhof M. Generalized gradient approximation made simple［J］. Physical Review Letters， 1996， 77（18）： 3865-3868.
[29]	Rahman G， Jan H U. Elastic and magnetic properties of cubic Fe₄C from first-principles［J］. Journal of Superconductivity and Novel Magnetism， 2018， 31（2）： 405-411.
[30]	Thouless D J， Kohmoto M， Nightingale M P， et al. Quantized Hall conductance in a two-dimensional periodic potential［J］. Physical Review Letters， 1982， 49（6）： 405-408.
[31]	Xiao D， Chang M C， Niu Q. Berry phase effects on electronic properties［J］. Reviews of Modern Physics， 2010， 82（3）： 1959-2007.