| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic Structure Evolution during Martensitic Phase Transition in All-$d$-Metal Heusler Compounds: The Case of Pd$_{2}$MnTi |
| Guijiang Li1*, Gang Wang2, and Enke Liu2* |
1College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, China
2Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
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| Cite this article: |
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Guijiang Li, Gang Wang, and Enke Liu 2024 Chin. Phys. Lett. 41 117102 |
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Abstract Taking Pd$_{2}$MnTi as a representative example, we systematically investigate and theoretically reveal the electronic structure evolution during martensitic phase transition in all-$d$-metal Heusler compounds. The calculation and theoretical analysis suggest that Pd$_{2}$MnTi is not stable in cubic structure and prone to transform to low-symmetric tetragonal structure. By tetragonal deformation, the shrinkage of lattice parameters and the decrease of symmetry promote the electron accumulation between Pd and its first nearest neighboring Ti atom, resulting in the increasing covalent hybridization. The occurrence of pseudogap in density of states of tetragonal Pd$_{2}$MnTi near the Fermi level also verifies the enhancement of covalent bond. Comparatively, the stronger interatomic bond in tetragonal Pd$_{2}$MnTi, i.e., covalent bond here, would strengthen interatomic coupling and consequently lower the energy of the material. By the martensitic phase transition, more stable states in energy are achieved. Thus, based on the analysis of electronic structure evolution, the nature of martensitic phase transition is a process wherein symmetry breaking weakens the original weak chemical bonds in high-symmetric parent phase and induces the strong chemical bond to lower the energy of the materials and to achieve a more stable state. This study could help to deepen the understanding of martensitic phase transition and the exploration of novel materials for potential technical applications.
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Received: 30 August 2024
Published: 25 November 2024
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| PACS: |
31.15.ae
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(Electronic structure and bonding characteristics)
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81.30.Kf
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(Martensitic transformations)
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71.20.Lp
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(Intermetallic compounds)
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