The nodal-line semimetals have recently gained attention as a promising material due to their exotic electronic structure and properties. Here, we investigated the structural evolution and physical properties of nodal-line semimetal ZrSiSe under pressure via experiments and theoretical calculations. An isostructural electronic transition is observed at ∼6 GPa. Upon further compression, the original tetragonal phase starts to transform into an orthorhombic phase at ∼13 GPa and the two phases coexist until the maximal experimental pressure. By analysis of the electronic band structure, we suggest that the significant changes in the Fermi surface contribute to the occurrence of the isostructural electronic transition. The results provide a new insight into the structure and properties of ZrSiSe.
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http://dx.doi.org/10.1021/acs.inorgchem.1c01087 | DOI Listing |
Nat Commun
January 2025
Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, Dresden, Germany.
Charge-carrier compensation in topological semimetals amplifies the Nernst signal and simultaneously degrades the Seebeck coefficient. In this study, we report the simultaneous achievement of both a large Nernst signal and an unsaturating magneto-Seebeck coefficient in a topological nodal-line semimetal TaAs single crystal. The unique dual-high transverse and longitudinal thermopowers are attributed to multipocket synergy effects: the combination of a strong phonon-drag effect and the two overlapping highly dispersive conduction and valence bands with electron-hole compensation and high mobility, promising a large Nernst effect; the third Dirac band causes a large magneto-Seebeck effect.
View Article and Find Full Text PDFInorg Chem
December 2024
School of Physical Science and Technology, Northwestern Polytechnical University, Xian 710072, China.
In this paper, we have performed a crystal structure screening and properties prediction framework within the noncentrosymmetric AMX system, which arises from the intercalation of elements in transition metal dichalcogenides. After rigorous evaluations of thermodynamic and dynamic stability, we have refined our initial structure pool of 504 crystals to a focused set of 48 promising candidates. Analysis of their electronic properties has revealed that 23 of these crystals exhibit semiconducting behavior.
View Article and Find Full Text PDFNanoscale
October 2024
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Two-dimensional room-temperature Janus ferrovalley semiconductors with valley polarization and piezoelectric polarization offer new perspectives for designing multifunctional nanodevices. Herein, using first-principles calculations, we predict that the Janus 2H-ZrTeI monolayer is an intrinsic ferromagnetic semiconductor with in-plane magnetic anisotropy and a Curie temperature of 111 K. The Janus ZrTeI monolayer possesses a significant valley polarization of 141 meV due to time-reversal and inversion symmetry breaking.
View Article and Find Full Text PDFiScience
September 2024
State Key Laboratory of Reliability and Intelligence of Electrical Equipment, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.
Topological nodal line semimetals (TNLSMs), which exhibit one-dimensional (1D) band crossing in their electronic band structure, have been predicted to be potential catalysts in electrocatalytic processes. However, the current studies are limited to the TNLSMs where the dispersion around the nodal line is linear in all directions. Here, the potential application of the quadratic nodal line (QNL) semimetal NaCdSn in hydrogen evolution reaction is explored.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2024
Key Laboratory of Advanced Functional Materials of Education Ministry of China, Institute of Advanced Energy Materials and Devices, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China.
Topological semimetals have garnered significant interest due to their intrinsic topological physics and potential applications in devices. A crucial feature shared by all topological materials is the bulk-boundary correspondence, indicating the presence of unique topologically protected conducting states at the edges when non-trivial band topology exists in the bulk. Previous studies on surface states of topological materials predominantly focused on pristine surfaces, leaving the exploration of surface states in topological semimetals with adsorbates relatively uncharted.
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