Rational design of large anomalous Nernst effect in Dirac semimetals

Wang，Panshuo1; Hu，Zongxiang1; Wu，Xiaosong2; Liu，Qihang1,3,4

2023-12-01

10.1038/s41524-023-01159-5

npj Computational Materials   影响因子和分区

2057-3960

Anomalous Nernst effect generates a transverse voltage perpendicular to the temperature gradient. It has several advantages compared with the longitudinal thermoelectricity for energy conversion, such as decoupling of electronic and thermal transports, higher flexibility, and simpler lateral structure. However, a design principle beyond specific materials systems for obtaining a large anomalous Nernst conductivity (ANC) is still absent. In this work, we theoretically demonstrate that a pair of Dirac nodes under a Zeeman field manifests an odd-distributed, double-peak anomalous Hall conductivity curve with respect to the chemical potential and a compensated carrier feature, leading to an enhanced ANC compared with that of a simple Weyl semimetal with two Weyl nodes. Based on first-principles calculations, we then provide two Dirac semimetal candidates, i.e., NaBi and NaTeAu, and show that under a Zeeman field, they exhibit a sizable ANC value of 0.4 A m K and 1.3 A m K , respectively, near the Fermi level. Such an approach is also applicable to ferromagnetic materials with intrinsic Zeeman splitting, as exemplified by a hypothetical alloy NaFeTeAu, exhibiting an ANC as high as 3.7 A m K at the Fermi level. Our work provides a design principle with a prototype band structure for enhanced ANC pinning at the Fermi level, shedding light on the inverse design of other specific functional materials based on electronic structure.

SCI ; EI

英语

第一 ; 通讯

WOS:001119380300001

20234414989417

Binary alloys ; Bismuth alloys ; Electronic structure ; Ferromagnetic materials ; Functional materials ; Sodium alloys ; Structural design ; Ternary alloys

Structural Design, General:408.1 ; Alkali Metals:549.1 ; Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Magnetic Materials:708.4 ; Atomic and Molecular Physics:931.3 ; Materials Science:951

2-s2.0-85175040249

Scopus

1.Shenzhen Institute for Quantum Science and Engineering and Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.State Key Laboratory for Artificial Microstructure and Mesoscopic Physics,Frontiers Science Center for Nano-optoelectronics,and Collaborative Innovation Center of Quantum Matter,Peking University,Beijing, 100871,China
3.Guangdong Provincial Key Laboratory of Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,518055,China
4.Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices,Southern University of Science and Technology,Shenzhen,518055,China

Wang，Panshuo,Hu，Zongxiang,Wu，Xiaosong,et al. Rational design of large anomalous Nernst effect in Dirac semimetals[J]. npj Computational Materials,2023,9(1).

Wang，Panshuo,Hu，Zongxiang,Wu，Xiaosong,&Liu，Qihang.(2023).Rational design of large anomalous Nernst effect in Dirac semimetals.npj Computational Materials,9(1).

Wang，Panshuo,et al."Rational design of large anomalous Nernst effect in Dirac semimetals".npj Computational Materials 9.1(2023).